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J91

Summary
Name:2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
Formula:C20 H12 F4 N2 O5
Formal charge:0
Formula weight:436.313 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
OpenEye OEToolkits2.0.62-(2-fluoranylphenoxy)-3-[[2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O
InChIInChI1.03InChI=1S/C20H12F4N2O5/c21-12-5-1-2-7-14(12)31-16-10(19(29)30)4-3-6-13(16)25-17(27)11-8-9-15(20(22,23)24)26-18(11)28/h1-9H,(H,25,27)(H,26,28)(H,29,30)
InChIKeyInChI1.03KMUJGCDCPZZCCV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
SMILESCACTVS3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F

218500

PDB entries from 2024-04-17

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