casopitant   Click here for help

GtoPdb Ligand ID: 5758

Synonyms: GW679769 | Rezonic (proposed trade name) | Zunrisa (proposed trade name)
Compound class: Synthetic organic
Comment: Casopitant is an investigational NK1 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 47.1
Molecular weight 616.26
XLogP 5.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)C)C1CC(CCN1C(=O)N(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
Isomeric SMILES Fc1ccc(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
InChI InChI=1S/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
InChI Key XGGTZCKQRWXCHW-WMTVXVAQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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
International Nonproprietary Names Click here for help
INN number INN
8701 casopitant
Synonyms Click here for help
GW679769 | Rezonic (proposed trade name) | Zunrisa (proposed trade name)
Database Links Click here for help
CAS Registry No. 414910-27-3 (source: SciFinder)
ChEMBL Ligand CHEMBL1672054
DrugCentral Ligand 4401
GtoPdb PubChem SID 178102383
PubChem CID 9917021
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Wikipedia Casopitant