IA9

2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

Created:2012-12-13
Last modified:  2012-12-21

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count50
Aromatic Bond Count12
2D diagram of IA9

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Chemical Component Summary

Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
Systematic Name (OpenEye OEToolkits)2-chloranyl-4-fluoranyl-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]benzamide
FormulaC19 H20 Cl F N4 O3
Molecular Weight406.839
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(c(Cl)c1C)C(=O)Nc3c(N2CCN(C)CC2)ccc(N(=O)=O)c3
SMILESCACTVS3.370CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O
SMILESOpenEye OEToolkits1.7.6Cc1c(ccc(c1Cl)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F
Canonical SMILESCACTVS3.370 CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)[N](=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(ccc(c1Cl)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F
InChIInChI1.03 InChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyInChI1.03 QHWMIGPLLWYRIR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2337032
PubChem 70679466
ChEMBL CHEMBL2337032