3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one

C19H11F3N2O — CID 59099153

IUPAC3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H
InChIKeyBLWAMMKZFVNJCG-UHFFFAOYSA-N
MW340.30 g/mol
LogP5.07
Rot. Bonds2

About 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one

3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099153) has the molecular formula C19H11F3N2O and a molecular weight of 340.30 g/mol. Its IUPAC name is 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099153
Molecular FormulaC19H11F3N2O
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H
InChIKeyBLWAMMKZFVNJCG-UHFFFAOYSA-N
XLogP5.07
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-isocyano-1,6-diphenyl-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-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099238
1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099217
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105
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
1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099321
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099348
1,2,6-triphenylpyridin-4-one
CID 13088641
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099153) is 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is BLWAMMKZFVNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)24(18(17)25)14-10-6-3-7-11-14/h2-12H.
What are the key properties of 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 340.30 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).