[6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C26H19F3N4O5 — CID 68656117

About [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 68656117) has the molecular formula C26H19F3N4O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• PubChem CID: 68656117
• Molecular Formula: C26H19F3N4O5
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.13
• IUPAC Name: [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• SMILES: Cc1cc(C)cc(N2C(=O)c3ccccc3C2(OC(=O)C(F)(F)F)c2ccc3nc(NC(=O)O)[nH]c3c2)c1
• InChI: InChI=1S/C26H19F3N4O5/c1-13-9-14(2)11-16(10-13)33-21(34)17-5-3-4-6-18(17)25(33,38-22(35)26(27,28)29)15-7-8-19-20(12-15)31-23(30-19)32-24(36)37/h3-12H,1-2H3,(H,36,37)(H2,30,31,32)
• InChIKey: MCXYEKFVMUBTGS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The IUPAC name of [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 68656117) is [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

What is the SMILES notation for [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The canonical SMILES for [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is Cc1cc(C)cc(N2C(=O)c3ccccc3C2(OC(=O)C(F)(F)F)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.

What is the InChIKey of [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

The InChIKey is MCXYEKFVMUBTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O5/c1-13-9-14(2)11-16(10-13)33-21(34)17-5-3-4-6-18(17)25(33,38-22(35)26(27,28)29)15-7-8-19-20(12-15)31-23(30-19)32-24(36)37/h3-12H,1-2H3,(H,36,37)(H2,30,31,32).

What are the key properties of [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?

[6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 524.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,5-dimethylphenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 68656117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).