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

C25H17F3N2O — CID 59099178

IUPAC3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C25H17F3N2O/c1-16-7-5-10-18(13-16)22-14-21(25(26,27)28)23(29-2)24(31)30(22)15-19-11-6-9-17-8-3-4-12-20(17)19/h3-14H,15H2,1H3
InChIKeyCHTWFFQYKUJEQL-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.59
Rot. Bonds3

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

3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099178) has the molecular formula C25H17F3N2O and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099178
Molecular FormulaC25H17F3N2O
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C25H17F3N2O/c1-16-7-5-10-18(13-16)22-14-21(25(26,27)28)23(29-2)24(31)30(22)15-19-11-6-9-17-8-3-4-12-20(17)19/h3-14H,15H2,1H3
InChIKeyCHTWFFQYKUJEQL-UHFFFAOYSA-N
XLogP6.59
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.59
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-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099178) is 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccc3ccccc23)c1=O.
What is the InChIKey of 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is CHTWFFQYKUJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O/c1-16-7-5-10-18(13-16)22-14-21(25(26,27)28)23(29-2)24(31)30(22)15-19-11-6-9-17-8-3-4-12-20(17)19/h3-14H,15H2,1H3.
What are the key properties of 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 418.42 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).