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

C19H15ClF3N3O2S — CID 2712110

IUPAC6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H15ClF3N3O2S/c20-13-3-1-12(2-4-13)16-9-15(19(21,22)23)14(10-24)18(25-16)29-11-17(27)26-5-7-28-8-6-26/h1-4,9H,5-8,11H2
InChIKeySCTUNDOABHXLMB-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.24
Rot. Bonds4

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

6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2712110) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2712110
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1
InChIInChI=1S/C19H15ClF3N3O2S/c20-13-3-1-12(2-4-13)16-9-15(19(21,22)23)14(10-24)18(25-16)29-11-17(27)26-5-7-28-8-6-26/h1-4,9H,5-8,11H2
InChIKeySCTUNDOABHXLMB-UHFFFAOYSA-N
XLogP4.24
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile 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 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2712110) is 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SCTUNDOABHXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c20-13-3-1-12(2-4-13)16-9-15(19(21,22)23)14(10-24)18(25-16)29-11-17(27)26-5-7-28-8-6-26/h1-4,9H,5-8,11H2.
What are the key properties of 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 441.86 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2712110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).