Molecule ID: 10311306

IUPAC Name: (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one

Description: The molecule is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+).

SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(O)=N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

SELFIES: [C][C@@H1][Branch2][Ring1][S][O][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Branch1][#Branch2][C][C][C][Branch1][C][O][=N][Ring1][=Branch1][C][N][Ring1][P][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]

InChI: InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 50.4 Ų
- LogP: 4.4