Analyte Name

Defluoro Aprepitant

CAS Number

170729-76-7

Molecular Formula

C23 H22 F6 N4 O3

Molecular Weight

516.44

Accurate Mass

516.1596

SMILES

C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccccc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19+,20-/m1/s1

IUPAC

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

Country of Origin

CANADA

Product Format

Neat