1XP

4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide

Created: 2013-07-30
Last modified:  2013-08-14

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count56
Aromatic Bond Count12
2D diagram of 1XP
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Chemical Component Summary

Name4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Systematic Name (OpenEye OEToolkits)4-chloranyl-5-cyano-N-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-2-methoxy-benzamide
FormulaC23 H23 Cl F N3 O3
Molecular Weight443.898
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3
SMILESCACTVS3.385COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
SMILESOpenEye OEToolkits1.7.6COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl
Canonical SMILESCACTVS3.385 COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl
InChIInChI1.03 InChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)
InChIKeyInChI1.03 LTVIGJUDBNCHPV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2419696
PubChem 20254879
ChEMBL CHEMBL2419696