1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one

C14H14F3NO4S — CID 66927372

IUPAC1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one
SMILESCS(=O)(=O)N1CCC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO4S/c1-23(21,22)18-7-6-12(19)11(8-18)13(20)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyQMGSTPHYYWNYSD-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.74
Rot. Bonds3

About 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one

1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one (PubChem CID 66927372) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one.

Molecular Properties

Compound Name1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one
PubChem CID66927372
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one
SMILESCS(=O)(=O)N1CCC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3NO4S/c1-23(21,22)18-7-6-12(19)11(8-18)13(20)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3
InChIKeyQMGSTPHYYWNYSD-UHFFFAOYSA-N
XLogP1.74
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one?
The IUPAC name of 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one (CID 66927372) is 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one.
What is the SMILES notation for 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one?
The canonical SMILES for 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one is CS(=O)(=O)N1CCC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one?
The InChIKey is QMGSTPHYYWNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-23(21,22)18-7-6-12(19)11(8-18)13(20)9-2-4-10(5-3-9)14(15,16)17/h2-5,11H,6-8H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one?
1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one has a molecular weight of 349.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidin-4-one is sourced from PubChem (CID 66927372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).