2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H16F3N3S — CID 142908441

IUPAC2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\S)c1cc(C(F)(F)F)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C16H16F3N3S/c1-2-6-14(23)13-9-12(16(17,18)19)11(10-20)15(21-13)22-7-4-3-5-8-22/h2,6,9,23H,1,3-5,7-8H2/b14-6-
InChIKeyDWQOBNPFQSEONL-NSIKDUERSA-N
MW339.39 g/mol
LogP4.42
Rot. Bonds3

About 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 142908441) has the molecular formula C16H16F3N3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID142908441
Molecular FormulaC16H16F3N3S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\S)c1cc(C(F)(F)F)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C16H16F3N3S/c1-2-6-14(23)13-9-12(16(17,18)19)11(10-20)15(21-13)22-7-4-3-5-8-22/h2,6,9,23H,1,3-5,7-8H2/b14-6-
InChIKeyDWQOBNPFQSEONL-NSIKDUERSA-N
XLogP4.42
TPSA39.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155432716
2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773169
tert-butyl 4-[[(E)-3-amino-2-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]prop-2-enylidene]amino]piperidine-1-carboxylate
CID 155745726
2-bromo-4-(furan-2-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]pyridine-3-carbonitrile
CID 143568655
6-piperidin-1-yl-5-(trifluoromethyl)pyridin-2-amine
CID 177168205
2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171783019
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
CID 22004024
1-methyl-1-[6-piperidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 177168012
5-cyano-6-formyl-2-piperidin-1-ylpyridine-3-carboxylic acid
CID 23342259

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 142908441) is 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C/C=C(\S)c1cc(C(F)(F)F)c(C#N)c(N2CCCCC2)n1.
What is the InChIKey of 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DWQOBNPFQSEONL-NSIKDUERSA-N. The full InChI is InChI=1S/C16H16F3N3S/c1-2-6-14(23)13-9-12(16(17,18)19)11(10-20)15(21-13)22-7-4-3-5-8-22/h2,6,9,23H,1,3-5,7-8H2/b14-6-.
What are the key properties of 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 339.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 142908441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).