[6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C25H18F3N5O5 — CID 67044886

About [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044886) has the molecular formula C25H18F3N5O5 and a molecular weight of 525.44 g/mol. Its IUPAC name is [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
• PubChem CID: 67044886
• Molecular Formula: C25H18F3N5O5
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.13
• IUPAC Name: [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(N)c3)cc2[nH]1
• InChI: InChI=1S/C25H18F3N5O5/c1-32(23(36)37)22-30-18-10-9-13(11-19(18)31-22)24(38-21(35)25(26,27)28)17-8-3-2-7-16(17)20(34)33(24)15-6-4-5-14(29)12-15/h2-12H,29H2,1H3,(H,30,31)(H,36,37)
• InChIKey: HGYYIWKGRASBJV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 141.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?

The IUPAC name of [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044886) is [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

What is the SMILES notation for [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?

The canonical SMILES for [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(N)c3)cc2[nH]1.

What is the InChIKey of [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?

The InChIKey is HGYYIWKGRASBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O5/c1-32(23(36)37)22-30-18-10-9-13(11-19(18)31-22)24(38-21(35)25(26,27)28)17-8-3-2-7-16(17)20(34)33(24)15-6-4-5-14(29)12-15/h2-12H,29H2,1H3,(H,30,31)(H,36,37).

What are the key properties of [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?

[6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 525.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).