2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

C23H24F3NO2S — CID 71109843

IUPAC2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C23H24F3NO2S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-30-21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3
InChIKeyJTSAQYFQFBEHCZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.34
Rot. Bonds6

About 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109843) has the molecular formula C23H24F3NO2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71109843
Molecular FormulaC23H24F3NO2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C23H24F3NO2S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-30-21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3
InChIKeyJTSAQYFQFBEHCZ-UHFFFAOYSA-N
XLogP6.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenyl-3-{[5-(trifluoromethyl)-2-pyridyl]thio}prop-2-en-1-one
CID 5375721
1-[2,4,6-Trimethyl-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
CID 893056
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249741
5-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]hexanoic acid
CID 121446928
5-[4-(2-Cyclopentylsulfanylpyridin-3-yl)phenyl]-5,5-difluoropentanoic acid
CID 121446957
3-[2-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid
CID 121446958
(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121446971
(5S)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121446972
5-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid
CID 121446976
3-[1-[2,6-Difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
CID 121447025
5-[4-(2-Cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121447044
5-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121447045

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (CID 71109843) is 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is CCc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is JTSAQYFQFBEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-30-21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3.
What are the key properties of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 435.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).