603139-12-4
(2S)-N-(CYANOMETHYL)-4-METHYL-2-[[(1S)-2,2,2-TRIFLUORO-1-[4'-(METHYLSULFONYL)[1,1'-BIPHENYL]-4-YL]ETHYL]AMINO]PENTANAMIDE
Name(2S)-N-(CYANOMETHYL)-4-METHYL-2-[[(1S)-2,2,2-TRIFLUORO-1-[4'-(METHYLSULFONYL)[1,1'-BIPHENYL]-4-YL]ETHYL]AMINO]PENTANAMIDE
FormulaC23 H26 F3 N3 O3 S
1Identification
【Name】
(2S)-N-(CYANOMETHYL)-4-METHYL-2-[[(1S)-2,2,2-TRIFLUORO-1-[4'-(METHYLSULFONYL)[1,1'-BIPHENYL]-4-YL]ETHYL]AMINO]PENTANAMIDE
【CAS】
【MDL】
MFCD14636526
【English Synonyms】
【Formula】
C23 H26 F3 N3 O3 S
【MolWeight】
481.536
【Inchi】
InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
【InChIKey】
InChIKey=VYFDSJLOCIGIKP-SFTDATJTSA-N
【SMILES】
CC(C)C[C@@H](C(=O)NCC#N)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F
【MOL File】
(2S)-N-(CYANOMETHYL)….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:6
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(2S)-N-(CYANOMETHYL)-4-METHYL-2-[[(1S)-2,2,2-TRIFLUORO-1-[4'-(METHYLSULFONYL)[1,1'-BIPHENYL]-4-YL]ETHYL]AMINO]PENTANAMIDE.cml