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

C21H20F3N3O — CID 87362124

IUPAC1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2/N=C2/CCCCC2C)c1
InChIInChI=1S/C21H20F3N3O/c1-13-6-5-8-15(10-13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-9-4-3-7-14(18)2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3/b26-18-
InChIKeyXMVWHLAMUWLGMX-ITYLOYPMSA-N
MW387.41 g/mol
LogP5.13
Rot. Bonds2

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

1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87362124) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID87362124
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2/N=C2/CCCCC2C)c1
InChIInChI=1S/C21H20F3N3O/c1-13-6-5-8-15(10-13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-9-4-3-7-14(18)2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3/b26-18-
InChIKeyXMVWHLAMUWLGMX-ITYLOYPMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87362124) is 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2/N=C2/CCCCC2C)c1.
What is the InChIKey of 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XMVWHLAMUWLGMX-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-13-6-5-8-15(10-13)19-11-17(21(22,23)24)16(12-25)20(28)27(19)26-18-9-4-3-7-14(18)2/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3/b26-18-.
What are the key properties of 1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-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-[(Z)-(2-methylcyclohexylidene)amino]-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87362124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).