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

C20H12F3N3O2 — CID 170908315

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(O)cc2)c1=O
InChIInChI=1S/C20H12F3N3O2/c21-20(22,23)17-10-18(14-4-2-1-3-5-14)26(19(28)16(17)11-24)25-12-13-6-8-15(27)9-7-13/h1-10,12,27H/b25-12+
InChIKeyDKGLZLPKLVCVFA-BRJLIKDPSA-N
MW383.33 g/mol
LogP3.99
Rot. Bonds3

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

1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 170908315) has the molecular formula C20H12F3N3O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID170908315
Molecular FormulaC20H12F3N3O2
Molecular Weight383.33 g/mol
Exact Mass383.09
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(O)cc2)c1=O
InChIInChI=1S/C20H12F3N3O2/c21-20(22,23)17-10-18(14-4-2-1-3-5-14)26(19(28)16(17)11-24)25-12-13-6-8-15(27)9-7-13/h1-10,12,27H/b25-12+
InChIKeyDKGLZLPKLVCVFA-BRJLIKDPSA-N
XLogP3.99
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 170908315) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/c2ccc(O)cc2)c1=O.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DKGLZLPKLVCVFA-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H12F3N3O2/c21-20(22,23)17-10-18(14-4-2-1-3-5-14)26(19(28)16(17)11-24)25-12-13-6-8-15(27)9-7-13/h1-10,12,27H/b25-12+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 383.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 170908315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).