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

CAS: 414910-27-3 Cat. No.: C608333 Formule: C30H35F7N4O2 Poids moléculaire: 616.6 PubChem CID: 9917021
DISPONIBLE À COMMANDE
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
USA
Allemagne (EU)*
Price
Qty
5mg
C608333-5mg
Sur commande · 8–12 semaines

1 142,90$US

1 334,90$US
Enregistrer 192,00 $US (14.38%)
25mg
C608333-25mg
Sur commande · 8–12 semaines

1 714,90$US

2 000,90$US
Enregistrer 286,00 $US (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

Synonymes
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
Spécifications et pureté
Moligand™
Conditions de stockage de stockage
Room temperature
Grade
Moligand™
Type d'action
ANTAGONIST
Mécanisme d'action
Neurokinin 1 receptor antagonist
Propriétés du produit
ALogP5.3
Noms et identifiants
Sourires canoniquesFc1ccc(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
Isomères 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
Poids moléculaire 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
ClassePiperidines
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
DescriptionThis 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
Structure 3D
Modèle de structure chimique interactif





Cibles associées (humaines)
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
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Mécanismes d'action
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriétés chimiques et physiques
Poids moléculaire616.600 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
Calculateurs de solution
Avis

Avis des clients

Foire aux questions

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.

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