4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C17H11ClF3N3O2S — CID 5006472

IUPAC4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c1-27(25,26)13-9-23-16(11-4-7-14(22-8-11)17(19,20)21)24-15(13)10-2-5-12(18)6-3-10/h2-9H,1H3
InChIKeyLNVAIWCTTNEAAT-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.28
Rot. Bonds3

About 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 5006472) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID5006472
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c1-27(25,26)13-9-23-16(11-4-7-14(22-8-11)17(19,20)21)24-15(13)10-2-5-12(18)6-3-10/h2-9H,1H3
InChIKeyLNVAIWCTTNEAAT-UHFFFAOYSA-N
XLogP4.28
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine 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 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 5006472) is 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is LNVAIWCTTNEAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c1-27(25,26)13-9-23-16(11-4-7-14(22-8-11)17(19,20)21)24-15(13)10-2-5-12(18)6-3-10/h2-9H,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 413.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 5006472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).