(2S)-2-[[4-azanyl-3-chloranyl-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

Systemtic Name: (2S)-2-[[4-azanyl-3-chloranyl-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione Openeye Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-1-piperidyl]-1-(4-tetrahydropyran-4-ylpiperazin-1-yl)butane-1,4-dione CAS Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-oxanyl)-1-piperazinyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-1-piperidinyl]butane-1,4-dione IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione Traditional Name: (2S)-2-[4-amino-3-chloro-5-(trifluoromethyl)benzyl]-4-[4-(2-keto-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidino]-1-(4-tetrahydropyran-4-ylpiperazino)butane-1,4-dione Formula: C35H44ClF3N6O4 MolecularWeight: 705.20987

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)CC(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)N5CCN(CC5)C6CCOCC6

Isomeric SMILES

C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)C[C@H](CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)N5CCN(CC5)C6CCOCC6

InChI

InChI=1S/C35H44ClF3N6O4/c36-29-21-23(20-28(32(29)40)35(37,38)39)19-25(33(47)44-15-13-42(14-16-44)26-8-17-49-18-9-26)22-31(46)43-10-6-27(7-11-43)45-12-5-24-3-1-2-4-30(24)41-34(45)48/h1-4,20-21,25-27H,5-19,22,40H2,(H,41,48)/t25-/m0/s1