6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

C28H22F3N3O2 — CID 59726333

IUPAC6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3cccc(N)c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C28H22F3N3O2/c1-17-7-8-20(18(2)13-17)16-34-25(15-24(28(29,30)31)26(33-3)27(34)35)19-9-11-22(12-10-19)36-23-6-4-5-21(32)14-23/h4-15H,16,32H2,1-2H3
InChIKeyKNMLEVSVURRRLX-UHFFFAOYSA-N
MW489.50 g/mol
LogP7.12
Rot. Bonds5

About 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one

6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59726333) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
PubChem CID59726333
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3cccc(N)c3)cc2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C28H22F3N3O2/c1-17-7-8-20(18(2)13-17)16-34-25(15-24(28(29,30)31)26(33-3)27(34)35)19-9-11-22(12-10-19)36-23-6-4-5-21(32)14-23/h4-15H,16,32H2,1-2H3
InChIKeyKNMLEVSVURRRLX-UHFFFAOYSA-N
XLogP7.12
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
CID 88910371
1-[(2,4-dimethylphenyl)methyl]-6-[4-(1H-indol-5-yloxy)phenyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59099001
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
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
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
1-[(2,4-dimethylphenyl)methyl]-6-[4-(4-hydroxy-3-methylphenoxy)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338790
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149
ethyl 5-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]anilino]-1H-indole-2-carboxylate
CID 59726462
methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate
CID 11570926
N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
CID 11570766

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one (CID 59726333) is 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3cccc(N)c3)cc2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is KNMLEVSVURRRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c1-17-7-8-20(18(2)13-17)16-34-25(15-24(28(29,30)31)26(33-3)27(34)35)19-9-11-22(12-10-19)36-23-6-4-5-21(32)14-23/h4-15H,16,32H2,1-2H3.
What are the key properties of 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one?
6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 489.50 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminophenoxy)phenyl]-1-[(2,4-dimethylphenyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).