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

C27H21F3N4O4 — CID 68678763

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

3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid (PubChem CID 68678763) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
• PubChem CID: 68678763
• Molecular Formula: C27H21F3N4O4
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.15
• IUPAC Name: 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H21F3N4O4/c1-26(2)24(37)34(20-11-10-17(14-31)21(13-20)27(28,29)30)25(38)33(26)15-18-6-3-4-9-22(18)32-19-8-5-7-16(12-19)23(35)36/h3-13,32H,15H2,1-2H3,(H,35,36)
• InChIKey: FDCXLEWZSYNBJR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid (CID 68678763) is 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid.

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

The canonical SMILES for 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1cccc(C(=O)O)c1.

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

The InChIKey is FDCXLEWZSYNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c1-26(2)24(37)34(20-11-10-17(14-31)21(13-20)27(28,29)30)25(38)33(26)15-18-6-3-4-9-22(18)32-19-8-5-7-16(12-19)23(35)36/h3-13,32H,15H2,1-2H3,(H,35,36).

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

3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid has a molecular weight of 522.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid is sourced from PubChem (CID 68678763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).