5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C23H24F3NO2S — CID 123583931

IUPAC5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=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/h4-5,8-9,12,16,22H,6-7,10-11H2,1-3H3
InChIKeyPEIMIUYTHQNHBL-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.84
Rot. Bonds5

About 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 123583931) has the molecular formula C23H24F3NO2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID123583931
Molecular FormulaC23H24F3NO2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=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/h4-5,8-9,12,16,22H,6-7,10-11H2,1-3H3
InChIKeyPEIMIUYTHQNHBL-UHFFFAOYSA-N
XLogP5.84
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
CID 123853981
2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123654346
2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123277048
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
CID 123617069
1-amino-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79577842
3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
CID 62577310
5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
CID 123503869
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one
CID 90335527
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109906

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 123583931) is 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CCSc3ccc(C(F)(F)F)cn3)CC2=O)c(C)c1.
What is the InChIKey of 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is PEIMIUYTHQNHBL-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/h4-5,8-9,12,16,22H,6-7,10-11H2,1-3H3.
What are the key properties of 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 435.51 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 123583931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).