6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F3N3O2 — CID 91581250

IUPAC6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=Nn1c(-c2cccc(O)c2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C
InChIInChI=1S/C18H16F3N3O2/c1-10(2)11(3)23-24-16(12-5-4-6-13(25)7-12)8-15(18(19,20)21)14(9-22)17(24)26/h4-8,10,25H,1-3H3
InChIKeyNSZVQUBLXVCIAF-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.99
Rot. Bonds3

About 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 91581250) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID91581250
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=Nn1c(-c2cccc(O)c2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C
InChIInChI=1S/C18H16F3N3O2/c1-10(2)11(3)23-24-16(12-5-4-6-13(25)7-12)8-15(18(19,20)21)14(9-22)17(24)26/h4-8,10,25H,1-3H3
InChIKeyNSZVQUBLXVCIAF-UHFFFAOYSA-N
XLogP3.99
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 91581250) is 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(=Nn1c(-c2cccc(O)c2)cc(C(F)(F)F)c(C#N)c1=O)C(C)C.
What is the InChIKey of 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NSZVQUBLXVCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10(2)11(3)23-24-16(12-5-4-6-13(25)7-12)8-15(18(19,20)21)14(9-22)17(24)26/h4-8,10,25H,1-3H3.
What are the key properties of 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 363.34 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 6-(3-hydroxyphenyl)-1-(3-methylbutan-2-ylideneamino)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 91581250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).