2T1

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Summary

Name:2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
Formula:C20 H19 F3 N2 O3
Formal charge:0
Molecular weight:392.372 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
OpenEye OEToolkits1.5.02-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]carbonylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3
SMILES_CANONICALCACTVS3.341OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
SMILESCACTVS3.341OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F
InChIInChI1.03InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
InChIKeyInChI1.03MEAQCLPMSVEOQF-UHFFFAOYSA-N
167518
PDB entries from 2020-08-12