1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H14F3N3O — CID 67340041

IUPAC1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccccc1C=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C21H14F3N3O/c1-14-7-5-6-10-16(14)13-26-27-19(15-8-3-2-4-9-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3
InChIKeyJHNVLPMAEAQQKD-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.60
Rot. Bonds3

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

1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67340041) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67340041
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccccc1C=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C21H14F3N3O/c1-14-7-5-6-10-16(14)13-26-27-19(15-8-3-2-4-9-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3
InChIKeyJHNVLPMAEAQQKD-UHFFFAOYSA-N
XLogP4.60
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.60
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-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67340041) is 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccccc1C=Nn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JHNVLPMAEAQQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-14-7-5-6-10-16(14)13-26-27-19(15-8-3-2-4-9-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3.
What are the key properties of 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 381.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67340041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).