3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one

C21H12F6N2O — CID 59099149

IUPAC3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C21H12F6N2O/c1-11-4-3-5-12(6-11)18-8-14(21(25,26)27)19(28-2)20(30)29(18)10-13-7-16(23)17(24)9-15(13)22/h3-9H,10H2,1H3
InChIKeyBOXZFSNXHVEKKF-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.86
Rot. Bonds3

About 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one

3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one (PubChem CID 59099149) has the molecular formula C21H12F6N2O and a molecular weight of 422.33 g/mol. Its IUPAC name is 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
PubChem CID59099149
Molecular FormulaC21H12F6N2O
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Name3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C21H12F6N2O/c1-11-4-3-5-12(6-11)18-8-14(21(25,26)27)19(28-2)20(30)29(18)10-13-7-16(23)17(24)9-15(13)22/h3-9H,10H2,1H3
InChIKeyBOXZFSNXHVEKKF-UHFFFAOYSA-N
XLogP5.86
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one?
The IUPAC name of 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one (CID 59099149) is 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(C)c2)n(Cc2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one?
The InChIKey is BOXZFSNXHVEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O/c1-11-4-3-5-12(6-11)18-8-14(21(25,26)27)19(28-2)20(30)29(18)10-13-7-16(23)17(24)9-15(13)22/h3-9H,10H2,1H3.
What are the key properties of 3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one?
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one has a molecular weight of 422.33 g/mol, XLogP of 5.86, 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)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 59099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).