2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H19F3N3S2+ — CID 7484723

IUPAC2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[NH+]1CCCCC1
InChIInChI=1S/C18H18F3N3S2/c19-18(20,21)14-11-15(16-5-4-9-25-16)23-17(13(14)12-22)26-10-8-24-6-2-1-3-7-24/h4-5,9,11H,1-3,6-8,10H2/p+1
InChIKeyHGXUCHZWGWJZCI-UHFFFAOYSA-O
MW398.50 g/mol
LogP3.86
Rot. Bonds5

About 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 7484723) has the molecular formula C18H19F3N3S2+ and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID7484723
Molecular FormulaC18H19F3N3S2+
Molecular Weight398.50 g/mol
Exact Mass398.10
IUPAC Name2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[NH+]1CCCCC1
InChIInChI=1S/C18H18F3N3S2/c19-18(20,21)14-11-15(16-5-4-9-25-16)23-17(13(14)12-22)26-10-8-24-6-2-1-3-7-24/h4-5,9,11H,1-3,6-8,10H2/p+1
InChIKeyHGXUCHZWGWJZCI-UHFFFAOYSA-O
XLogP3.86
TPSA41.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478060
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4196410
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
2-(dimethylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726258
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 24649710
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2942865
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 16564036
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1002420
2-(propan-2-ylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726259

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 7484723) is 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[NH+]1CCCCC1.
What is the InChIKey of 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HGXUCHZWGWJZCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3S2/c19-18(20,21)14-11-15(16-5-4-9-25-16)23-17(13(14)12-22)26-10-8-24-6-2-1-3-7-24/h4-5,9,11H,1-3,6-8,10H2/p+1.
What are the key properties of 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 398.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 7484723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).