2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H19ClF3N3OS — CID 2966605

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C21H19ClF3N3OS/c22-15-7-5-14(6-8-15)18-11-17(21(23,24)25)16(12-26)20(27-18)30-13-19(29)28-9-3-1-2-4-10-28/h5-8,11H,1-4,9-10,13H2
InChIKeyUYIBMDRVKXWPME-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.79
Rot. Bonds4

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2966605) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2966605
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C21H19ClF3N3OS/c22-15-7-5-14(6-8-15)18-11-17(21(23,24)25)16(12-26)20(27-18)30-13-19(29)28-9-3-1-2-4-10-28/h5-8,11H,1-4,9-10,13H2
InChIKeyUYIBMDRVKXWPME-UHFFFAOYSA-N
XLogP5.79
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-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
6-(3,4-Dichlorophenyl)-2-{[2-(4-morpholinyl)ethyl]thio}-4-(trifluoromethyl)nicotinonitrile
CID 1301867
2-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1128971
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
N-(5-chloro-2-methylphenyl)-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetamide
CID 5299641
2-[(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 714282
6-(4-Chlorophenyl)-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}-4-(trifluoromethyl)nicotinonitrile
CID 2224590
2-[6-(4-Chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridylthio]acetic acid
CID 1083208
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
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
CID 1022629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2966605) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UYIBMDRVKXWPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c22-15-7-5-14(6-8-15)18-11-17(21(23,24)25)16(12-26)20(27-18)30-13-19(29)28-9-3-1-2-4-10-28/h5-8,11H,1-4,9-10,13H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 453.92 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2966605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).