1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H20F3N3O — CID 67338923

IUPAC1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1N=C1CCCCC1C
InChIInChI=1S/C21H20F3N3O/c1-13-7-3-5-9-15(13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-10-6-4-8-14(18)2/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3
InChIKeySIJHBFKRENZOLE-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.13
Rot. Bonds2

About 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67338923) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67338923
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1N=C1CCCCC1C
InChIInChI=1S/C21H20F3N3O/c1-13-7-3-5-9-15(13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-10-6-4-8-14(18)2/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3
InChIKeySIJHBFKRENZOLE-UHFFFAOYSA-N
XLogP5.13
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-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

Related Compounds

6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362062
1-[(2-methylcyclopentylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338702
1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362124
1-(cyclohexylideneamino)-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339467
1-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362252
1-(2-methylbutylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338573
1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 91226860
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341009
3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 72516541
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
1-benzyl-6-(2,5-dimethylfuran-3-yl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10193881
4,6-dimethyl-2-oxo-1-[(2-oxo-1H-indol-3-ylidene)amino]pyridine-3-carbonitrile
CID 135494823

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67338923) is 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1N=C1CCCCC1C.
What is the InChIKey of 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SIJHBFKRENZOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-13-7-3-5-9-15(13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-10-6-4-8-14(18)2/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3.
What are the key properties of 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 387.41 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexylidene)amino]-6-(2-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67338923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).