KI1

1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one

Created:2013-01-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count41
Aromatic Bond Count6
2D diagram of KI1

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Chemical Component Summary

Name1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-sulfanyl-propan-1-one
FormulaC15 H17 Cl F3 N O2 S
Molecular Weight367.814
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
SMILESCACTVS3.370OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl
Canonical SMILESCACTVS3.370 OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl
InChIInChI1.03 InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
InChIKeyInChI1.03 STKPEUISNQZVRV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 70789290