6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H17ClF3N3OS — CID 2969661

IUPAC6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H17ClF3N3OS/c21-14-6-4-13(5-7-14)17-10-16(20(22,23)24)15(11-25)19(26-17)29-12-18(28)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,12H2
InChIKeyFBCVSGWZMNGIPU-UHFFFAOYSA-N
MW439.89 g/mol
LogP5.40
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2969661) has the molecular formula C20H17ClF3N3OS and a molecular weight of 439.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2969661
Molecular FormulaC20H17ClF3N3OS
Molecular Weight439.89 g/mol
Exact Mass439.07
IUPAC Name6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H17ClF3N3OS/c21-14-6-4-13(5-7-14)17-10-16(20(22,23)24)15(11-25)19(26-17)29-12-18(28)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,12H2
InChIKeyFBCVSGWZMNGIPU-UHFFFAOYSA-N
XLogP5.40
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2969661) is 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FBCVSGWZMNGIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3OS/c21-14-6-4-13(5-7-14)17-10-16(20(22,23)24)15(11-25)19(26-17)29-12-18(28)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9,12H2.
What are the key properties of 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 439.89 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).