4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid

C28H21F3N4O6 — CID 68677224

About 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid

4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid (PubChem CID 68677224) has the molecular formula C28H21F3N4O6 and a molecular weight of 566.49 g/mol. Its IUPAC name is 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid
• PubChem CID: 68677224
• Molecular Formula: C28H21F3N4O6
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.14
• IUPAC Name: 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/C28H21F3N4O6/c1-27(2)25(40)35(18-9-7-16(13-32)20(12-18)28(29,30)31)26(41)34(27)14-17-5-3-4-6-21(17)33-22-10-8-15(23(36)37)11-19(22)24(38)39/h3-12,33H,14H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: SWQAWDXSAYSIEL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid (CID 68677224) is 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)cc1C(=O)O.

What is the InChIKey of 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid?

The InChIKey is SWQAWDXSAYSIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O6/c1-27(2)25(40)35(18-9-7-16(13-32)20(12-18)28(29,30)31)26(41)34(27)14-17-5-3-4-6-21(17)33-22-10-8-15(23(36)37)11-19(22)24(38)39/h3-12,33H,14H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid?

4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid has a molecular weight of 566.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 68677224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).