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

C21H14F3N3O2 — CID 67339492

IUPAC1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C=Nn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14F3N3O2/c1-29-16-9-7-14(8-10-16)13-26-27-19(15-5-3-2-4-6-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3
InChIKeyZMVJDRZEHDXOEM-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.30
Rot. Bonds4

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

1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67339492) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67339492
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C=Nn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14F3N3O2/c1-29-16-9-7-14(8-10-16)13-26-27-19(15-5-3-2-4-6-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3
InChIKeyZMVJDRZEHDXOEM-UHFFFAOYSA-N
XLogP4.30
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67339492) is 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C=Nn2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZMVJDRZEHDXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c1-29-16-9-7-14(8-10-16)13-26-27-19(15-5-3-2-4-6-15)11-18(21(22,23)24)17(12-25)20(27)28/h2-11,13H,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 397.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67339492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).