A1IJ0

1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid

Created: 2024-08-03
Last modified:  2024-11-27

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count12
2D diagram of A1IJ0
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Chemical Component Summary

Name1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
FormulaC23 H19 F3 N4 O5
Molecular Weight488.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O
SMILESOpenEye OEToolkits2.0.7Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O
InChIInChI1.06 InChI=1S/C23H19F3N4O5/c1-12-13(5-4-6-16(12)23(24,25)26)10-30-19(31)15(20(32)33)11-29(22(30)35)14-7-8-17-18(9-14)28(3)21(34)27(17)2/h4-9,11H,10H2,1-3H3,(H,32,33)
InChIKeyInChI1.06 ZIBWMHSPYLALGI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118065084