3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C23H24F3NO2S — CID 71109919

IUPAC3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(CCSc3ccc(C(F)(F)F)cn3)CC2=O)c(C)c1
InChIInChI=1S/C23H24F3NO2S/c1-13-8-14(2)21(15(3)9-13)22-18(28)10-16(11-19(22)29)6-7-30-20-5-4-17(12-27-20)23(24,25)26/h4-5,8-9,12,16,28H,6-7,10-11H2,1-3H3
InChIKeyNJXDSDPXSRSXLG-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.46
Rot. Bonds5

About 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 71109919) has the molecular formula C23H24F3NO2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID71109919
Molecular FormulaC23H24F3NO2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(CCSc3ccc(C(F)(F)F)cn3)CC2=O)c(C)c1
InChIInChI=1S/C23H24F3NO2S/c1-13-8-14(2)21(15(3)9-13)22-18(28)10-16(11-19(22)29)6-7-30-20-5-4-17(12-27-20)23(24,25)26/h4-5,8-9,12,16,28H,6-7,10-11H2,1-3H3
InChIKeyNJXDSDPXSRSXLG-UHFFFAOYSA-N
XLogP6.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 71109919) is 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(CCSc3ccc(C(F)(F)F)cn3)CC2=O)c(C)c1.
What is the InChIKey of 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is NJXDSDPXSRSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2S/c1-13-8-14(2)21(15(3)9-13)22-18(28)10-16(11-19(22)29)6-7-30-20-5-4-17(12-27-20)23(24,25)26/h4-5,8-9,12,16,28H,6-7,10-11H2,1-3H3.
What are the key properties of 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 435.51 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).