6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

C18H16F3N3O2 — CID 135668555

IUPAC6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3O2/c1-3-8-24-16(25)12(9-22)11(2)13(17(24)26)10-23-15-7-5-4-6-14(15)18(19,20)21/h4-7,10,26H,3,8H2,1-2H3/b23-10+
InChIKeyHAWXQYVLZOTQTK-AUEPDCJTSA-N
MW363.34 g/mol
LogP3.91
Rot. Bonds4

About 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668555) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668555
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3O2/c1-3-8-24-16(25)12(9-22)11(2)13(17(24)26)10-23-15-7-5-4-6-14(15)18(19,20)21/h4-7,10,26H,3,8H2,1-2H3/b23-10+
InChIKeyHAWXQYVLZOTQTK-AUEPDCJTSA-N
XLogP3.91
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.91
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-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668555) is 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is CCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is HAWXQYVLZOTQTK-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-3-8-24-16(25)12(9-22)11(2)13(17(24)26)10-23-15-7-5-4-6-14(15)18(19,20)21/h4-7,10,26H,3,8H2,1-2H3/b23-10+.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 363.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).