Vestipitant

Base Information

Chemical Name:Vestipitant
CAS No.:334476-46-9
Molecular Formula:C23H24F7N3O
Molecular Weight:491.452
Hs Code.:
European Community (EC) Number:837-959-7
UNII:S052TOI9BI
DSSTox Substance ID:DTXSID50187092
Nikkaji Number:J2.880.643D
Wikipedia:Vestipitant
Wikidata:Q12747348
NCI Thesaurus Code:C95194
Pharos Ligand ID:MUCN99BDKGXK
Metabolomics Workbench ID:153023
ChEMBL ID:CHEMBL522987

Synonyms:GW-597599;GW597599;vestipitant

Suppliers and Price of Vestipitant

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
VESTIPITANT 95.00%
5MG
$ 504.71

Total 8 raw suppliers

Chemical Property of Vestipitant

Chemical Property:

PSA：35.58000
LogP:6.19770
XLogP3:4.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:3
Exact Mass:491.18075953
Heavy Atom Count:34
Complexity:679

Purity/Quality:

98%min ^*data from raw suppliers

VESTIPITANT 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C=CC(=C1)F)C2CNCCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
Isomeric SMILES:CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
Recent ClinicalTrials:A Study With GW597599 And GR205171: Potential New Drugs For The Treatment Of Primary Insomnia
Recent EU Clinical Trials:A Multicenter, Randomized, Single-blind, Active-controlled, Parallel Group, Phase II Study to Evaluate the Efficacy, Safety, and Tolerability of a Single Intravenous (6 mg, 12 mg, 18 mg, 24 mg or 36 mg) Dose of the Neurokinin-1 Receptor Antagonist, Vestipitant (GW597599), Compared with a Single 4 mg Intravenous Ondansetron Hydrochloride Dose for the Treatment of Breakthrough Post-Operative Nausea and Vomiting after Failed Prophylaxis with an Ondansetron-Containing Regimen in Patients Undergoing Non-Emergency Surgical Procedures

Technology Process of Vestipitant

There total 3 articles about Vestipitant which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 81.0%

: (S)-4-benzyl-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide

: 334476-46-9
[3H]-Vestipitant

Guidance literature:: (S)-4-benzyl-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide; With carbonochloridic acid 1-chloro-ethyl ester; In 1,2-dichloro-ethane; at 0 ℃; for 1.25h; Reflux;

With methanol; for 1h; Reflux;
DOI:10.1021/acs.orglett.6b01190

Reference yield: 65.0%

: 334477-60-0
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine

: 32315-10-9
bis(trichloromethyl) carbonate

: C₁₈H₂₁FN₂

: 334476-46-9
[3H]-Vestipitant

: 1153574-60-7
(R)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide

Guidance literature:: bis(trichloromethyl) carbonate; C₁₈H₂₁FN₂; With triethylamine; In dichloromethane; at 0 ℃; for 3h; Inert atmosphere;

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine; With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 75 ℃;
DOI:10.1021/acs.orglett.6b01190