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

C21H26F3NO4S — CID 58481480

IUPAC4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H26F3NO4S/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)30(28,29)21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeySMNUJONGTSQZLB-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.81
Rot. Bonds4

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

4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481480) has the molecular formula C21H26F3NO4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481480
Molecular FormulaC21H26F3NO4S
Molecular Weight445.50 g/mol
Exact Mass445.15
IUPAC Name4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H26F3NO4S/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)30(28,29)21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3
InChIKeySMNUJONGTSQZLB-UHFFFAOYSA-N
XLogP3.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-[3-(1-methylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57666060
4-[[1-(2,2,3,3-Tetrafluoropropanoyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481433
4-[[1-(2,2,2-Trifluoroacetyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481444
(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
CID 59280128
3-(1,1-Difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one
CID 139478039
4-[[1-(Trifluoromethylsulfanyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 143920206
3-(Difluoromethylsulfinyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156078299
3-(Difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156078425
3-(Difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one
CID 171771450
1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 58145461
4-[(1-Propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481426
4-[(1-Methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481440

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481480) is 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is SMNUJONGTSQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4S/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)30(28,29)21(22,23)24/h8-9,15-16,19H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 445.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).