J91

2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid

Created:2018-08-23
Last modified:  2019-04-03

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count45
Aromatic Bond Count12
2D diagram of J91

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Chemical Component Summary

Name2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)2-(2-fluoranylphenoxy)-3-[[2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid
FormulaC20 H12 F4 N2 O5
Molecular Weight436.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O
SMILESCACTVS3.385OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c1Oc3ccccc3F
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)Oc2c(cccc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 KMUJGCDCPZZCCV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137628319