1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F3N3O — CID 91226860

IUPAC1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C
InChIInChI=1S/C18H16F3N3O/c1-11(2)12(3)23-24-16(13-7-5-4-6-8-13)9-15(18(19,20)21)14(10-22)17(24)25/h4-9,11H,1-3H3
InChIKeyYJJVSYDVWSKIIY-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.29
Rot. Bonds3

About 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 91226860) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID91226860
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C
InChIInChI=1S/C18H16F3N3O/c1-11(2)12(3)23-24-16(13-7-5-4-6-8-13)9-15(18(19,20)21)14(10-22)17(24)25/h4-9,11H,1-3H3
InChIKeyYJJVSYDVWSKIIY-UHFFFAOYSA-N
XLogP4.29
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 91226860) is 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C.
What is the InChIKey of 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YJJVSYDVWSKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11(2)12(3)23-24-16(13-7-5-4-6-8-13)9-15(18(19,20)21)14(10-22)17(24)25/h4-9,11H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 91226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).