4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H26F3NO2S — CID 143920206

IUPAC4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(SC(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H26F3NO2S/c1-12-8-13(2)18(14(3)9-12)19-17(26)11-16(20(19)27)10-15-4-6-25(7-5-15)28-21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeyUTYBZPOTGWOFTI-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.12
Rot. Bonds4

About 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 143920206) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID143920206
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(SC(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H26F3NO2S/c1-12-8-13(2)18(14(3)9-12)19-17(26)11-16(20(19)27)10-15-4-6-25(7-5-15)28-21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeyUTYBZPOTGWOFTI-UHFFFAOYSA-N
XLogP5.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 143920206) is 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(SC(F)(F)F)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is UTYBZPOTGWOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-12-8-13(2)18(14(3)9-12)19-17(26)11-16(20(19)27)10-15-4-6-25(7-5-15)28-21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 413.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 143920206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).