6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H12ClF3N2S — CID 4271562

IUPAC6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H12ClF3N2S/c1-12-2-8-15(9-3-12)27-19-16(11-25)17(20(22,23)24)10-18(26-19)13-4-6-14(21)7-5-13/h2-10H,1H3
InChIKeyCAOCDKSZUMHVCU-UHFFFAOYSA-N
MW404.84 g/mol
LogP6.75
Rot. Bonds3

About 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4271562) has the molecular formula C20H12ClF3N2S and a molecular weight of 404.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4271562
Molecular FormulaC20H12ClF3N2S
Molecular Weight404.84 g/mol
Exact Mass404.04
IUPAC Name6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H12ClF3N2S/c1-12-2-8-15(9-3-12)27-19-16(11-25)17(20(22,23)24)10-18(26-19)13-4-6-14(21)7-5-13/h2-10H,1H3
InChIKeyCAOCDKSZUMHVCU-UHFFFAOYSA-N
XLogP6.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4271562) is 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CAOCDKSZUMHVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2S/c1-12-2-8-15(9-3-12)27-19-16(11-25)17(20(22,23)24)10-18(26-19)13-4-6-14(21)7-5-13/h2-10H,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 404.84 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).