Molecule ID: 57758603

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

Description: The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.

SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(O)=N2)C[NH2+]1)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][NH2+1][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)/p+1/t16-,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 54.9 Ų
- LogP: 4.4