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

C20H20F3N3O2 — CID 135668557

IUPAC6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H20F3N3O2/c1-3-4-7-10-26-18(27)14(11-24)13(2)15(19(26)28)12-25-17-9-6-5-8-16(17)20(21,22)23/h5-6,8-9,12,28H,3-4,7,10H2,1-2H3/b25-12+
InChIKeyFJDIRPXXQROQLI-BRJLIKDPSA-N
MW391.39 g/mol
LogP4.69
Rot. Bonds6

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

6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668557) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668557
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H20F3N3O2/c1-3-4-7-10-26-18(27)14(11-24)13(2)15(19(26)28)12-25-17-9-6-5-8-16(17)20(21,22)23/h5-6,8-9,12,28H,3-4,7,10H2,1-2H3/b25-12+
InChIKeyFJDIRPXXQROQLI-BRJLIKDPSA-N
XLogP4.69
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668557) is 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is CCCCCn1c(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-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is FJDIRPXXQROQLI-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-3-4-7-10-26-18(27)14(11-24)13(2)15(19(26)28)12-25-17-9-6-5-8-16(17)20(21,22)23/h5-6,8-9,12,28H,3-4,7,10H2,1-2H3/b25-12+.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 391.39 g/mol, XLogP of 4.69, 6 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-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).