4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile

C18H16F3N3O2S — CID 58730567

IUPAC4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)15-8-10-24(11-9-15)27(25,26)17-3-1-2-16(23-17)14-6-4-13(12-22)5-7-14/h1-7,15H,8-11H2
InChIKeyYGZOANCECQRDFO-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.58
Rot. Bonds3

About 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile

4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58730567) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58730567
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)15-8-10-24(11-9-15)27(25,26)17-3-1-2-16(23-17)14-6-4-13(12-22)5-7-14/h1-7,15H,8-11H2
InChIKeyYGZOANCECQRDFO-UHFFFAOYSA-N
XLogP3.58
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-(6-Methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 25181802
2-(3-Chlorophenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210551
4-[6-(4-Phenylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
CID 58210558
4-[6-[3-(Azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
CID 58210578
2-(4-Methylphenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210632
4-[6-(3-Morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
CID 58210755
2-(3-Fluoro-4-methylphenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210815
2-(4-Methylpiperidin-1-yl)sulfonyl-6-(4-propan-2-ylphenyl)pyridine
CID 58210955
4-[6-(4-Methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
CID 58210998
4-[6-(3-Piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
CID 58211042
2-Phenyl-6-(4-phenylpiperidin-1-yl)sulfonylpyridine
CID 58211112
2-(2-Chlorophenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58211263

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (CID 58730567) is 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is YGZOANCECQRDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)15-8-10-24(11-9-15)27(25,26)17-3-1-2-16(23-17)14-6-4-13(12-22)5-7-14/h1-7,15H,8-11H2.
What are the key properties of 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58730567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).