STJ

3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide

Created:2009-10-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count19
2D diagram of STJ

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Chemical Component Summary

Name3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)3-[6-[[4-(trifluoromethoxy)phenyl]amino]pyrimidin-4-yl]benzamide
FormulaC18 H13 F3 N4 O2
Molecular Weight374.317
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(C(=O)N)ccc2)c3
SMILESCACTVS3.352NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILESCACTVS3.352 NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
InChIInChI1.03 InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyInChI1.03 WEVYNIUIFUYDGI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL483847
PubChem 5311510
ChEMBL CHEMBL483847
ChEBI CHEBI:91337