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

C26H19F3N4O5 — CID 68656965

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

[6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 68656965) has the molecular formula C26H19F3N4O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• PubChem CID: 68656965
• Molecular Formula: C26H19F3N4O5
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.13
• IUPAC Name: [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
• SMILES: O=C(O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3CCc3ccccc3)cc2[nH]1
• InChI: InChI=1S/C26H19F3N4O5/c27-26(28,29)22(35)38-25(16-10-11-19-20(14-16)31-23(30-19)32-24(36)37)18-9-5-4-8-17(18)21(34)33(25)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,36,37)(H2,30,31,32)
• InChIKey: BMKPZPLCISTLDQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 68656965) is [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

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

The canonical SMILES for [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3CCc3ccccc3)cc2[nH]1.

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

The InChIKey is BMKPZPLCISTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O5/c27-26(28,29)22(35)38-25(16-10-11-19-20(14-16)31-23(30-19)32-24(36)37)18-9-5-4-8-17(18)21(34)33(25)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,36,37)(H2,30,31,32).

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

[6-[3-oxo-2-(2-phenylethyl)-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 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-oxo-2-(2-phenylethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 68656965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).