2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H12ClF3N2OS — CID 2216829

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2OS/c19-12-5-3-11(4-6-12)16(25)9-26-17-13(8-23)14(18(20,21)22)7-15(24-17)10-1-2-10/h3-7,10H,1-2,9H2
InChIKeyZRFKHUDWVDLYAO-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.48
Rot. Bonds5

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2216829) has the molecular formula C18H12ClF3N2OS and a molecular weight of 396.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2216829
Molecular FormulaC18H12ClF3N2OS
Molecular Weight396.82 g/mol
Exact Mass396.03
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N2OS/c19-12-5-3-11(4-6-12)16(25)9-26-17-13(8-23)14(18(20,21)22)7-15(24-17)10-1-2-10/h3-7,10H,1-2,9H2
InChIKeyZRFKHUDWVDLYAO-UHFFFAOYSA-N
XLogP5.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinamide
CID 606916
2-[(2-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
2-[6-(4-Chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridylthio]acetic acid
CID 1083208
2-[2-(3-Chloro-phenyl)-2-oxo-ethylsulfanyl]-6-phenyl-nicotinonitrile
CID 1105521
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5716606
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838819
2-{[2-(3,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylnicotinonitrile
CID 1047162
4,5,6-Trimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 713788

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2216829) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZRFKHUDWVDLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2OS/c19-12-5-3-11(4-6-12)16(25)9-26-17-13(8-23)14(18(20,21)22)7-15(24-17)10-1-2-10/h3-7,10H,1-2,9H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 396.82 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2216829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).