4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C16H14F3N3O — CID 133345499

IUPAC4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)cc2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H14F3N3O/c1-9-5-10(2)22-15(23)12(9)8-21-14-4-3-11(7-20)6-13(14)16(17,18)19/h3-6,21H,8H2,1-2H3,(H,22,23)
InChIKeyQTUVDUAPMORVKH-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.49
Rot. Bonds3

About 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133345499) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID133345499
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)cc2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H14F3N3O/c1-9-5-10(2)22-15(23)12(9)8-21-14-4-3-11(7-20)6-13(14)16(17,18)19/h3-6,21H,8H2,1-2H3,(H,22,23)
InChIKeyQTUVDUAPMORVKH-UHFFFAOYSA-N
XLogP3.49
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 133345499) is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile is Cc1cc(C)c(CNc2ccc(C#N)cc2C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is QTUVDUAPMORVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-9-5-10(2)22-15(23)12(9)8-21-14-4-3-11(7-20)6-13(14)16(17,18)19/h3-6,21H,8H2,1-2H3,(H,22,23).
What are the key properties of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133345499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).