1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

C23H19F3N2O — CID 59099316

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C23H19F3N2O/c1-14-6-5-7-17(11-14)20-12-19(23(24,25)26)21(27-4)22(29)28(20)13-18-9-8-15(2)10-16(18)3/h5-12H,13H2,1-3H3
InChIKeyDUUJATBGJSAKIU-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.06
Rot. Bonds3

About 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one

1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099316) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099316
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C23H19F3N2O/c1-14-6-5-7-17(11-14)20-12-19(23(24,25)26)21(27-4)22(29)28(20)13-18-9-8-15(2)10-16(18)3/h5-12H,13H2,1-3H3
InChIKeyDUUJATBGJSAKIU-UHFFFAOYSA-N
XLogP6.06
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099316) is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is DUUJATBGJSAKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-14-6-5-7-17(11-14)20-12-19(23(24,25)26)21(27-4)22(29)28(20)13-18-9-8-15(2)10-16(18)3/h5-12H,13H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 396.41 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).