3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C12H16F3N3O3S — CID 126943443

IUPAC3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCS(=O)(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C12H16F3N3O3S/c1-22(20,21)18-4-2-9(3-5-18)7-17-8-16-10(6-11(17)19)12(13,14)15/h6,8-9H,2-5,7H2,1H3
InChIKeyIKBRZMVLZHVNQW-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.93
Rot. Bonds3

About 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943443) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943443
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCS(=O)(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C12H16F3N3O3S/c1-22(20,21)18-4-2-9(3-5-18)7-17-8-16-10(6-11(17)19)12(13,14)15/h6,8-9H,2-5,7H2,1H3
InChIKeyIKBRZMVLZHVNQW-UHFFFAOYSA-N
XLogP0.93
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943443) is 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is CS(=O)(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IKBRZMVLZHVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-22(20,21)18-4-2-9(3-5-18)7-17-8-16-10(6-11(17)19)12(13,14)15/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 339.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).