94Z

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide

Created:2017-04-21
Last modified:  2017-05-24

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count54
Aromatic Bond Count12
2D diagram of 94Z

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Chemical Component Summary

Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
Systematic Name (OpenEye OEToolkits)3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
FormulaC21 H23 F N4 O3
Molecular Weight398.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N
InChIInChI1.03 InChI=1S/C21H23FN4O3/c22-16-4-6-18(7-5-16)25-10-12-26(13-11-25)20(28)9-8-19(27)24-17-3-1-2-15(14-17)21(23)29/h1-7,14H,8-13H2,(H2,23,29)(H,24,27)
InChIKeyInChI1.03 XOGWZMUISDMZAY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 126970808