Structural Complex
Chemical ID: A1CAQ
IUPAC Name: 2-({N-[2-(trifluoromethyl)phenyl]glycyl}amino)benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNc1ccccc1)Nc1ccccc1
InChI: InChI=1S/C14H14N2O/c17-14(16-13-9-5-2-6-10-13)11-15-12-7-3-1-4-8-12/h1-10,15H,11H2,(H,16,17)
InChI Key: GHNHEWYCTRNGGW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C16 H13 F3 N2 O3
Molecular weight: 338.281
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 24
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-({N-[2-(trifluoromethyl)phenyl]glycyl}amino)benzoic acid
OpenEye OEToolkits 3.1.0.0 2-[2-[[2-(trifluoromethyl)phenyl]amino]ethanoylamino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1ccccc1NC(=O)CNc1ccccc1C(F)(F)F
InChI InChI 1.06 InChI=1S/C16H13F3N2O3/c17-16(18,19)11-6-2-4-8-13(11)20-9-14(22)21-12-7-3-1-5-10(12)15(23)24/h1-8,20H,9H2,(H,21,22)(H,23,24)
InChIKey InChI 1.06 WWKVMRFNGDQENG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccccc1NC(=O)CNc2ccccc2C(F)(F)F
SMILES CACTVS 3.385 OC(=O)c1ccccc1NC(=O)CNc2ccccc2C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C(=O)O)NC(=O)CNc2ccccc2C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C(=O)O)NC(=O)CNc2ccccc2C(F)(F)F
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