Vofopitant (GR 205171) - Moligand™,≥98% , Neurokinin 1 receptor antagonist, CAS No.168266-90-8, Neurokinin 1 receptor antagonist

CAS: 168266-90-8 Cat. No.: V614770 Formula: C₂₁H₂₃F₃N₆O Molecular Weight: 432.4 PubChem CID: 6918331

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50408664 | (2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidine | 3-PIPERIDINAMINE, N-((2-METHOXY-5-(5-(TRIFLUORO-METHYL)-1H-TETRAZOL-1-YL)PHENYL)METHYL)-2-PHENYL- | VOFOPITANT [WHO-DD] | AKOS040740555 | 3-Pip

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vofopitant (GR 205171) is a potent NK1 receptor antagonist with anxiolytic and antiemetic activity for the study of post-traumatic stress disorder (PTSD).

Specifications

Synonyms

BDBM50408664 | (2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidine | 3-PIPERIDINAMINE, N-((2-METHOXY-5-(5-(TRIFLUORO-METHYL)-1H-TETRAZOL-1-YL)PHENYL)METHYL)-2-PHENYL- | VOFOPITANT [WHO-DD] | AKOS040740555 | 3-Pip

Specifications & Purity

Moligand™,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Neurokinin 1 receptor antagonist

Purity

≥98%

Product Properties

• alogp: 3.1

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CNC3CCCNC3C4=CC=CC=C4
• IUPAC Name: (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
• InChIKey: XILNRORTJVDYRH-HKUYNNGSSA-N
• INCHI: 1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4
• Alternate CAS: 168266-90-8
• PubChem CID: 6918331
• MeSH Entry Terms: GR 205171;GR 226206;GR-205171;GR205171;L-796,325;N-((2-methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-3-piperidinamine;vofopitant
• Molecular Weight: 432.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenyltetrazoles and derivatives Methoxyanilines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Heteroaromatic compounds Azacyclic compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenyltetrazole - Methoxyaniline - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Aralkylamine - 3-aminopiperidine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tetrazole - Heteroaromatic compound - Azole - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organopnictogen compound - Organohalogen compound - Organofluoride - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Alkyl halide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TACR1 Tclin Substance-P receptor (3 Activities)

Discover Target: TACR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Meriones unguiculatus (417 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 432.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 432.189 Da
• Monoisotopic Mass: 432.189 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 168266-90-8, the molecular formula is C21H23F3N6O, and the molecular weight is 432.4 g/mol. InChIKey XILNRORTJVDYRH-HKUYNNGSSA-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.