4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

C14H16F3N3O2S — CID 56784868

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3N3O2S/c1-23(21,22)20-6-4-11(5-7-20)19-12-3-2-10(9-18)13(8-12)14(15,16)17/h2-3,8,11,19H,4-7H2,1H3
InChIKeyVVWLGLXVZIESRV-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.41
Rot. Bonds3

About 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56784868) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID56784868
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3N3O2S/c1-23(21,22)20-6-4-11(5-7-20)19-12-3-2-10(9-18)13(8-12)14(15,16)17/h2-3,8,11,19H,4-7H2,1H3
InChIKeyVVWLGLXVZIESRV-UHFFFAOYSA-N
XLogP2.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 56784868) is 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is CS(=O)(=O)N1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VVWLGLXVZIESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-23(21,22)20-6-4-11(5-7-20)19-12-3-2-10(9-18)13(8-12)14(15,16)17/h2-3,8,11,19H,4-7H2,1H3.
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 347.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56784868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).