4-Defluoro-4-(p-fluorophenyl)aprepitant-13C, 15N2

Analyte Name

4-Defluoro-4-(p-fluorophenyl)aprepitant-13C, 15N2

Molecular Formula

13C C28 H25 F7 15N2 N2 O3

Molecular Weight

613.502

Accurate Mass

613.179

SMILES

C[C@@H](O[C@@H]1OCCN(CC2=[15N][15NH][13C](=O)N2)[C@@H]1c3ccc(cc3)c4ccc(F)cc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C29H25F7N4O3/c1-16(20-12-21(28(31,32)33)14-22(13-20)29(34,35)36)43-26-25(40(10-11-42-26)15-24-37-27(41)39-38-24)19-4-2-17(3-5-19)18-6-8-23(30)9-7-18/h2-9,12-14,16,25-26H,10-11,15H2,1H3,(H2,37,38,39,41)/t16-,25-,26+/m1/s1/i27+1,38+1,39+1

IUPAC

3-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-[4-(4-fluorophenyl)phenyl]morpholin-4-yl]methyl]-(513C,1,2-15N2)1,4-dihydro-1,2,4-triazol-5-one

SIL Type

Carbon, Nitrogen

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat