3-Des-(4-fluorophenyl) 3-(4-Fluorobiphen-3-yl) Aprepitant

Analyte Name

3-Des-(4-fluorophenyl) 3-(4-Fluorobiphen-3-yl) Aprepitant

Molecular Formula

C29 H25 F7 N4 O3

Molecular Weight

610.523

Accurate Mass

610.181

SMILES

C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(cc3F)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C29H25F7N4O3/c1-16(19-11-20(28(31,32)33)14-21(12-19)29(34,35)36)43-26-25(40(9-10-42-26)15-24-37-27(41)39-38-24)22-8-7-18(13-23(22)30)17-5-3-2-4-6-17/h2-8,11-14,16,25-26H,9-10,15H2,1H3,(H2,37,38,39,41)/t16-,25+,26-/m1/s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat