71Q

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

Created:2016-08-12
Last modified:  2016-10-26

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count47
Aromatic Bond Count11
2D diagram of 71Q

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Chemical Component Summary

NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanamide
FormulaC18 H17 Cl F3 N3 O3
Molecular Weight415.794
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl
SMILESCACTVS3.385FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
SMILESOpenEye OEToolkits2.0.5c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
Canonical SMILESOpenEye OEToolkits2.0.5 c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F
InChIInChI1.03 InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyInChI1.03 OXKNHBBDOIMFFQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL600764
PubChem 3238952
ChEMBL CHEMBL600764