J8V

3-{[2-oxo-4-phenoxy-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 J8V

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Chemical Component Summary

Name3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)3-[[2-oxidanylidene-4-phenoxy-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid
FormulaC20 H13 F3 N2 O5
Molecular Weight418.323
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O
SMILESCACTVS3.385OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O
InChIInChI1.03 InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)
InChIKeyInChI1.03 QMARDTCIJVODCK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137628321