1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C18H13ClF3N3O3S — CID 134202023

IUPAC1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13ClF3N3O3S/c1-29(27,28)17-23-14(8-15(24-17)18(20,21)22)12-4-7-16(26)25(10-12)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyOHENHCHUNPWCKA-UHFFFAOYSA-N
MW443.83 g/mol
LogP3.43
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134202023) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134202023
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13ClF3N3O3S/c1-29(27,28)17-23-14(8-15(24-17)18(20,21)22)12-4-7-16(26)25(10-12)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyOHENHCHUNPWCKA-UHFFFAOYSA-N
XLogP3.43
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-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 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134202023) is 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is OHENHCHUNPWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c1-29(27,28)17-23-14(8-15(24-17)18(20,21)22)12-4-7-16(26)25(10-12)9-11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 443.83 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).