1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C19H18F3N3O — CID 59099217

IUPAC1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(CC)CC)c1=O
InChIInChI=1S/C19H18F3N3O/c1-4-13(5-2)12-24-25-16(14-9-7-6-8-10-14)11-15(19(20,21)22)17(23-3)18(25)26/h6-13H,4-5H2,1-2H3/b24-12+
InChIKeyFIEFPPWPHIJCKV-WYMPLXKRSA-N
MW361.37 g/mol
LogP5.35
Rot. Bonds5

About 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099217) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099217
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(CC)CC)c1=O
InChIInChI=1S/C19H18F3N3O/c1-4-13(5-2)12-24-25-16(14-9-7-6-8-10-14)11-15(19(20,21)22)17(23-3)18(25)26/h6-13H,4-5H2,1-2H3/b24-12+
InChIKeyFIEFPPWPHIJCKV-WYMPLXKRSA-N
XLogP5.35
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099289
1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099321
1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099238
1-(2-methylbutylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338573
3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099153
buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
CID 160887978
3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 72516541
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
CID 88910373
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099217) is 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(CC)CC)c1=O.
What is the InChIKey of 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is FIEFPPWPHIJCKV-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-4-13(5-2)12-24-25-16(14-9-7-6-8-10-14)11-15(19(20,21)22)17(23-3)18(25)26/h6-13H,4-5H2,1-2H3/b24-12+.
What are the key properties of 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 361.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).