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

C19H15ClF3N3OS — CID 2224590

IUPAC6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCC1
InChIInChI=1S/C19H15ClF3N3OS/c20-13-5-3-12(4-6-13)16-9-15(19(21,22)23)14(10-24)18(25-16)28-11-17(27)26-7-1-2-8-26/h3-6,9H,1-2,7-8,11H2
InChIKeyQEZMFCYVVKDYKG-UHFFFAOYSA-N
MW425.86 g/mol
LogP5.01
Rot. Bonds4

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

6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2224590) has the molecular formula C19H15ClF3N3OS and a molecular weight of 425.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2224590
Molecular FormulaC19H15ClF3N3OS
Molecular Weight425.86 g/mol
Exact Mass425.06
IUPAC Name6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCC1
InChIInChI=1S/C19H15ClF3N3OS/c20-13-5-3-12(4-6-13)16-9-15(19(21,22)23)14(10-24)18(25-16)28-11-17(27)26-7-1-2-8-26/h3-6,9H,1-2,7-8,11H2
InChIKeyQEZMFCYVVKDYKG-UHFFFAOYSA-N
XLogP5.01
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
N-(4-CL-PH)-2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)acetamide
CID 1115824
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
2-[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 714282
2-((2-Oxo-2-(1-piperidinyl)ET)thio)-6-(2-thienyl)-4-(tri-F-ME)nicotinonitrile
CID 574414
2-((4-Chlorobenzyl)thio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
CID 1889662
2-{[3-Cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 752160
2-[6-(4-Chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridylthio]acetic acid
CID 1083208
N-(3-chlorophenyl)-2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 3594053
2-[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4245020
2-(2-Oxo-2-piperidylethylthio)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonit rile
CID 1128970

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2224590) is 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QEZMFCYVVKDYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3OS/c20-13-5-3-12(4-6-13)16-9-15(19(21,22)23)14(10-24)18(25-16)28-11-17(27)26-7-1-2-8-26/h3-6,9H,1-2,7-8,11H2.
What are the key properties of 6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 425.86 g/mol, XLogP of 5.01, 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-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2224590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).