0M4

N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide

Created:2012-02-27
Last modified:  2013-02-22

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count2
Bond Count44
Aromatic Bond Count6
2D diagram of 0M4

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Chemical Component Summary

NameN-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
Systematic Name (OpenEye OEToolkits)N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
FormulaC16 H19 Cl F N3 O2
Molecular Weight339.792
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC32CCCC3CNC2
SMILESCACTVS3.370Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)ccc1Cl
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl
Canonical SMILESCACTVS3.370 Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)F)Cl
InChIInChI1.03 InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
InChIKeyInChI1.03 BZIHKIJDFGVAIC-HWPZZCPQSA-N

Related Resource References

Resource NameReference
PubChem 46199291
ChEMBL CHEMBL1645255