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

C20H18F3N3OS — CID 1128970

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)16-11-17(14-7-3-1-4-8-14)25-19(15(16)12-24)28-13-18(27)26-9-5-2-6-10-26/h1,3-4,7-8,11H,2,5-6,9-10,13H2
InChIKeyMCYBHWSNIKXCQR-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.74
Rot. Bonds4

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

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1128970) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1128970
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)16-11-17(14-7-3-1-4-8-14)25-19(15(16)12-24)28-13-18(27)26-9-5-2-6-10-26/h1,3-4,7-8,11H,2,5-6,9-10,13H2
InChIKeyMCYBHWSNIKXCQR-UHFFFAOYSA-N
XLogP4.74
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1128970) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MCYBHWSNIKXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)16-11-17(14-7-3-1-4-8-14)25-19(15(16)12-24)28-13-18(27)26-9-5-2-6-10-26/h1,3-4,7-8,11H,2,5-6,9-10,13H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 405.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1128970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).