casopitant - Moligand™ , Neurokinin 1 receptor antagonist, CAS No.414910-27-3, Neurokinin 1 receptor antagonist

CAS: 414910-27-3 Cat. No.: C608333 Summenformel: C30H35F7N4O2 Molekulargewicht: 616.6 PubChem CID: 9917021
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GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
Synonyms
Casopitant [INN] | NCGC00386657-01 | GW679769 | GW-679769 | GTPL5758 | Rezonic (proposed trade name) | CHEBI:135967 | GW 679769 | DTXSID40961762 | (2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphen
Storage
Room temperature
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Size
Deutschland (EU)
USA*
Price
Qty
5mg
C608333-5mg
Auf Bestellung · 8–12 Wochen

991,74€

1.158,34€
Speichern 166,61 € (14.38%)
25mg
C608333-25mg
Auf Bestellung · 8–12 Wochen

1.488,09€

1.736,26€
Speichern 248,17 € (14.29%)
Enter a quantity for the sizes you want to add.
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Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyme
Casopitant [INN] | NCGC00386657-01 | GW679769 | GW-679769 | GTPL5758 | Rezonic (proposed trade name) | CHEBI:135967 | GW 679769 | DTXSID40961762 | (2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphen
Spezifikationen & Reinheit
Moligand™
Storage
Room temperature
Note
Moligand™
Aktionsart
ANTAGONIST
Mechanismus der Wirkung
Neurokinin 1 receptor antagonist
Produkteigenschaften
ALogP5.3
Namen und Kennungen
Kanonisches LächelnFc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
IUPAC Name(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
InChIKeyXGGTZCKQRWXCHW-WMTVXVAQSA-N
INCHI1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
Isomere SMILES CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C
PubChem CID 9917021
Molekulargewicht 616.6

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
KlassePiperidines
SubclassPhenylpiperidines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperidines
Alternative Parents Trifluoromethylbenzenes  Piperidinecarboxamides  Aminopiperidines  Aralkylamines  Toluenes  Fluorobenzenes  N-alkylpiperazines  Aryl fluorides  Tertiary carboxylic acid amides  Acetamides  Trialkylamines  Ureas  Amino acids and derivatives  Azacyclic compounds  Organic oxides  Organopnictogen compounds  Hydrocarbon derivatives  Carbonyl compounds  Alkyl fluorides  Organofluorides  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Phenylpiperidine - Trifluoromethylbenzene - 1-piperidinecarboxamide - Piperidinecarboxamide - 4-aminopiperidine - Fluorobenzene - Halobenzene - Toluene - N-alkylpiperazine - Aralkylamine - Benzenoid - Piperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Tertiary carboxylic acid amide - Acetamide - Urea - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Alkyl halide - Amine - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
BeschreibungThis compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
External Descriptors Not available
3D-Struktur
Interaktives chemisches Strukturmodell





Zugehörige Ziele (menschlich)
TACR1 Tclin Substance-P receptor (3 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Zugehörige Ziele (nicht menschlich)
Sigmar1 Sigma opioid receptor (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meriones unguiculatus (417 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cynomolgus monkey (4946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Callithrix jacchus (111 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (341 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wirkungsmechanismen
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht616.600 g/mol
XLogP35.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass616.265 Da
Monoisotopic Mass616.265 Da
Topological Polar Surface Area47.100 Ų
Heavy Atom Count43
Formal Charge0
Complexity949.000
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Lösungsrechner
Bewertungen

Kundenbewertungen

Häufig gestellte Fragen

What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 414910-27-3, the molecular formula is C30H35F7N4O2, and the molecular weight is 616.6 g/mol. InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

View Moligand™ grade guide →

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