[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C₂₄H₁₆F₄N₄O₆ — CID 68656422

About [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 68656422) has the molecular formula C₂₄H₁₆F₄N₄O₆ and a molecular weight of 532.41 g/mol. Its IUPAC name is [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68656422
• Molecular Formula: C₂₄H₁₆F₄N₄O₆
• Molecular Weight: 532.41 g/mol
• Exact Mass: 532.10
• IUPAC Name: [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2[nH]1
• InChI: InChI=1S/C22H15FN4O4.C2HF3O2/c23-13-4-3-5-14(11-13)27-19(28)15-6-1-2-7-16(15)22(27,31)12-8-9-17-18(10-12)25-20(24-17)26-21(29)30;3-2(4,5)1(6)7/h1-11,31H,(H,29,30)(H2,24,25,26);(H,6,7)
• InChIKey: QBOKFVNXQHYLMS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 155.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 68656422) is [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(F)c3)cc2[nH]1.

What is the InChIKey of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QBOKFVNXQHYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4.C2HF3O2/c23-13-4-3-5-14(11-13)27-19(28)15-6-1-2-7-16(15)22(27,31)12-8-9-17-18(10-12)25-20(24-17)26-21(29)30;3-2(4,5)1(6)7/h1-11,31H,(H,29,30)(H2,24,25,26);(H,6,7).

What are the key properties of [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

[6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68656422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68656422 — identifiers, structure, computed properties (public domain)

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