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

C19H9Cl2F3N2S — CID 5187615

IUPAC6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H9Cl2F3N2S/c20-12-3-1-11(2-4-12)17-9-16(19(22,23)24)15(10-25)18(26-17)27-14-7-5-13(21)6-8-14/h1-9H
InChIKeySNBVDABYPYIOAQ-UHFFFAOYSA-N
MW425.26 g/mol
LogP7.10
Rot. Bonds3

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

6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 5187615) has the molecular formula C19H9Cl2F3N2S and a molecular weight of 425.26 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID5187615
Molecular FormulaC19H9Cl2F3N2S
Molecular Weight425.26 g/mol
Exact Mass423.98
IUPAC Name6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H9Cl2F3N2S/c20-12-3-1-11(2-4-12)17-9-16(19(22,23)24)15(10-25)18(26-17)27-14-7-5-13(21)6-8-14/h1-9H
InChIKeySNBVDABYPYIOAQ-UHFFFAOYSA-N
XLogP7.10
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.26
LogP ≤ 57.10
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-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 5187615) is 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Sc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SNBVDABYPYIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N2S/c20-12-3-1-11(2-4-12)17-9-16(19(22,23)24)15(10-25)18(26-17)27-14-7-5-13(21)6-8-14/h1-9H.
What are the key properties of 6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 425.26 g/mol, XLogP of 7.10, 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-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5187615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).