3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C24H15F3N2O — CID 59099065

IUPAC3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C24H15F3N2O/c1-28-22-20(24(25,26)27)14-21(17-9-3-2-4-10-17)29(23(22)30)15-18-12-7-11-16-8-5-6-13-19(16)18/h2-14H,15H2
InChIKeyPLNDLVNICHRUKB-UHFFFAOYSA-N
MW404.39 g/mol
LogP6.29
Rot. Bonds3

About 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one

3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099065) has the molecular formula C24H15F3N2O and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099065
Molecular FormulaC24H15F3N2O
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Name3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C24H15F3N2O/c1-28-22-20(24(25,26)27)14-21(17-9-3-2-4-10-17)29(23(22)30)15-18-12-7-11-16-8-5-6-13-19(16)18/h2-14H,15H2
InChIKeyPLNDLVNICHRUKB-UHFFFAOYSA-N
XLogP6.29
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 56.29
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 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099065) is 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cccc3ccccc23)c1=O.
What is the InChIKey of 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PLNDLVNICHRUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O/c1-28-22-20(24(25,26)27)14-21(17-9-3-2-4-10-17)29(23(22)30)15-18-12-7-11-16-8-5-6-13-19(16)18/h2-14H,15H2.
What are the key properties of 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 404.39 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-(naphthalen-1-ylmethyl)-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).