2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

C21H18Cl2F3NO2S — CID 118402260

IUPAC2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C(c2c(Cl)cccc2Cl)=C(O)C1
InChIInChI=1S/C21H18Cl2F3NO2S/c1-11(10-30-18-6-5-13(9-27-18)21(24,25)26)12-7-16(28)20(17(29)8-12)19-14(22)3-2-4-15(19)23/h2-6,9,11-12,28H,7-8,10H2,1H3
InChIKeyHDBSXEOYJBQKHP-UHFFFAOYSA-N
MW476.35 g/mol
LogP7.08
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 118402260) has the molecular formula C21H18Cl2F3NO2S and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID118402260
Molecular FormulaC21H18Cl2F3NO2S
Molecular Weight476.35 g/mol
Exact Mass475.04
IUPAC Name2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C(c2c(Cl)cccc2Cl)=C(O)C1
InChIInChI=1S/C21H18Cl2F3NO2S/c1-11(10-30-18-6-5-13(9-27-18)21(24,25)26)12-7-16(28)20(17(29)8-12)19-14(22)3-2-4-15(19)23/h2-6,9,11-12,28H,7-8,10H2,1H3
InChIKeyHDBSXEOYJBQKHP-UHFFFAOYSA-N
XLogP7.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (CID 118402260) is 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is CC(CSc1ccc(C(F)(F)F)cn1)C1CC(=O)C(c2c(Cl)cccc2Cl)=C(O)C1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is HDBSXEOYJBQKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO2S/c1-11(10-30-18-6-5-13(9-27-18)21(24,25)26)12-7-16(28)20(17(29)8-12)19-14(22)3-2-4-15(19)23/h2-6,9,11-12,28H,7-8,10H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 476.35 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 118402260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).