6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

C21H15BrF3N3O — CID 59726752

IUPAC6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Br)cc2)n(Cc2ccc(C)nc2C)c1=O
InChIInChI=1S/C21H15BrF3N3O/c1-12-4-5-15(13(2)27-12)11-28-18(14-6-8-16(22)9-7-14)10-17(21(23,24)25)19(26-3)20(28)29/h4-10H,11H2,1-2H3
InChIKeyGTDTZSPYWPLZOC-UHFFFAOYSA-N
MW462.27 g/mol
LogP5.91
Rot. Bonds3

About 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59726752) has the molecular formula C21H15BrF3N3O and a molecular weight of 462.27 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
PubChem CID59726752
Molecular FormulaC21H15BrF3N3O
Molecular Weight462.27 g/mol
Exact Mass461.04
IUPAC Name6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Br)cc2)n(Cc2ccc(C)nc2C)c1=O
InChIInChI=1S/C21H15BrF3N3O/c1-12-4-5-15(13(2)27-12)11-28-18(14-6-8-16(22)9-7-14)10-17(21(23,24)25)19(26-3)20(28)29/h4-10H,11H2,1-2H3
InChIKeyGTDTZSPYWPLZOC-UHFFFAOYSA-N
XLogP5.91
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 55.91
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
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105
1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59099001
3-isocyano-6-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099358
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099397
3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
CID 88910371
1-[(2-ethyl-5-methyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099411
ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
CID 59726462
1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099435
buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
CID 160887978

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (CID 59726752) is 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Br)cc2)n(Cc2ccc(C)nc2C)c1=O.
What is the InChIKey of 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is GTDTZSPYWPLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N3O/c1-12-4-5-15(13(2)27-12)11-28-18(14-6-8-16(22)9-7-14)10-17(21(23,24)25)19(26-3)20(28)29/h4-10H,11H2,1-2H3.
What are the key properties of 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 462.27 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59726752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).