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

C27H21F3N4O5 — CID 67044669

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

methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67044669) has the molecular formula C27H21F3N4O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• PubChem CID: 67044669
• Molecular Formula: C27H21F3N4O5
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.15
• IUPAC Name: methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• SMILES: Cc1cccc(CN2C(=O)c3ccccc3C2(OC(=O)C(F)(F)F)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)c1
• InChI: InChI=1S/C27H21F3N4O5/c1-15-6-5-7-16(12-15)14-34-22(35)18-8-3-4-9-19(18)26(34,39-23(36)27(28,29)30)17-10-11-20-21(13-17)32-24(31-20)33(2)25(37)38/h3-13H,14H2,1-2H3,(H,31,32)(H,37,38)
• InChIKey: AETYUGWYDQOKDJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67044669) is methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

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

The canonical SMILES for methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is Cc1cccc(CN2C(=O)c3ccccc3C2(OC(=O)C(F)(F)F)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)c1.

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

The InChIKey is AETYUGWYDQOKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O5/c1-15-6-5-7-16(12-15)14-34-22(35)18-8-3-4-9-19(18)26(34,39-23(36)27(28,29)30)17-10-11-20-21(13-17)32-24(31-20)33(2)25(37)38/h3-13H,14H2,1-2H3,(H,31,32)(H,37,38).

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

methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 538.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[6-[2-[(3-methylphenyl)methyl]-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67044669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).