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

C21H14F4N2O — CID 59099093

IUPAC1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H14F4N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3
InChIKeyRKKMFUBYKYLOTH-UHFFFAOYSA-N
MW386.35 g/mol
LogP5.58
Rot. Bonds3

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

1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099093) has the molecular formula C21H14F4N2O and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099093
Molecular FormulaC21H14F4N2O
Molecular Weight386.35 g/mol
Exact Mass386.10
IUPAC Name1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H14F4N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3
InChIKeyRKKMFUBYKYLOTH-UHFFFAOYSA-N
XLogP5.58
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 55.58
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-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099093) is 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is RKKMFUBYKYLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O/c1-13-6-5-8-14(10-13)18-11-16(21(23,24)25)19(26-2)20(28)27(18)12-15-7-3-4-9-17(15)22/h3-11H,12H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one?
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 386.35 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).