Molecule ID: 135413538

IUPAC Name: [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

Description: The molecule is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).

SMILES: C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

SELFIES: [C][C@@H1][Branch2][Ring2][=N][O][C@H1][O][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][NH1][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 1.0