Structural Complex
Chemical ID: A1AB6
IUPAC Name: N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(Cn1cncn1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChI: InChI=1S/C24H22N4O/c29-24(22-13-11-21(12-14-22)19-7-3-1-4-8-19)26-15-23(16-28-18-25-17-27-28)20-9-5-2-6-10-20/h1-14,17-18,23H,15-16H2,(H,26,29)/t23-/m1/s1
InChI Key: KNYNXOQAHIKFGQ-HSZRJFAPSA-N
Physiochemical Descriptor:
Formula: C25 H19 F5 N4 O3
Molecular weight: 518.435
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyloxy)phenyl]benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 OC(CNC(=O)c1ccc(cc1)c1ccc(OC(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F
InChI InChI 1.06 InChI=1S/C25H19F5N4O3/c26-19-7-10-21(22(27)11-19)24(36,13-34-15-31-14-33-34)12-32-23(35)18-3-1-16(2-4-18)17-5-8-20(9-6-17)37-25(28,29)30/h1-11,14-15,36H,12-13H2,(H,32,35)/t24-/m0/s1
InChIKey InChI 1.06 QMPFWCWUYMNPNU-DEOSSOPVSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@](CNC(=O)c1ccc(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc(F)cc4F
SMILES CACTVS 3.385 O[C](CNC(=O)c1ccc(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc(F)cc4F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NC[C@](Cn3cncn3)(c4ccc(cc4F)F)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NCC(Cn3cncn3)(c4ccc(cc4F)F)O
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