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

C20H14F3N3O — CID 59099358

IUPAC3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccnc2)c1=O
InChIInChI=1S/C20H14F3N3O/c1-13-5-3-7-15(9-13)17-10-16(20(21,22)23)18(24-2)19(27)26(17)12-14-6-4-8-25-11-14/h3-11H,12H2,1H3
InChIKeyZTZGLQGUVQQJPQ-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.84
Rot. Bonds3

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

3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099358) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099358
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccnc2)c1=O
InChIInChI=1S/C20H14F3N3O/c1-13-5-3-7-15(9-13)17-10-16(20(21,22)23)18(24-2)19(27)26(17)12-14-6-4-8-25-11-14/h3-11H,12H2,1H3
InChIKeyZTZGLQGUVQQJPQ-UHFFFAOYSA-N
XLogP4.84
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099435
1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099411
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099348
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
CID 88910373
6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340270
1-[(3-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340516
1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 59099176
6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726752
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (CID 59099358) is 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cccnc2)c1=O.
What is the InChIKey of 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZTZGLQGUVQQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c1-13-5-3-7-15(9-13)17-10-16(20(21,22)23)18(24-2)19(27)26(17)12-14-6-4-8-25-11-14/h3-11H,12H2,1H3.
What are the key properties of 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 369.35 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).