Structural Complex
Chemical ID: A1C9W
IUPAC Name: N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluoro-3-[(2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}propan-2-yl)carbamamido]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](NC(=O)c2cccc(NC(=O)NCc3ccc(C4CC4)cc3)c2)C(=O)N1
InChI: InChI=1S/C23H24N4O4/c28-20-11-10-19(22(30)27-20)26-21(29)17-2-1-3-18(12-17)25-23(31)24-13-14-4-6-15(7-5-14)16-8-9-16/h1-7,12,16,19H,8-11,13H2,(H,26,29)(H2,24,25,31)(H,27,28,30)/t19-/m0/s1
InChI Key: BZMWDMSAPRCPQI-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C26 H26 F4 N4 O4
Molecular weight: 534.503
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluoro-3-[(2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}propan-2-yl)carbamamido]benzamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-3-[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-ylcarbamoylamino]benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC(=O)CCC1NC(=O)c1cccc(NC(=O)NC(C)(C)c2ccc(cc2)C2(CC2)C(F)(F)F)c1F
InChI InChI 1.06 InChI=1S/C26H26F4N4O4/c1-24(2,14-6-8-15(9-7-14)25(12-13-25)26(28,29)30)34-23(38)32-17-5-3-4-16(20(17)27)21(36)31-18-10-11-19(35)33-22(18)37/h3-9,18H,10-13H2,1-2H3,(H,31,36)(H2,32,34,38)(H,33,35,37)/t18-/m0/s1
InChIKey InChI 1.06 JFKMQFJWKUDMLY-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(NC(=O)Nc1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F)c3ccc(cc3)C4(CC4)C(F)(F)F
SMILES CACTVS 3.385 CC(C)(NC(=O)Nc1cccc(C(=O)N[CH]2CCC(=O)NC2=O)c1F)c3ccc(cc3)C4(CC4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(c1ccc(cc1)C2(CC2)C(F)(F)F)NC(=O)Nc3cccc(c3F)C(=O)N[C@H]4CCC(=O)NC4=O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(c1ccc(cc1)C2(CC2)C(F)(F)F)NC(=O)Nc3cccc(c3F)C(=O)NC4CCC(=O)NC4=O
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