[6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C24H14BrCl2F3N4O6 — CID 87532629

About [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

[6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87532629) has the molecular formula C24H14BrCl2F3N4O6 and a molecular weight of 662.20 g/mol. Its IUPAC name is [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87532629
• Molecular Formula: C24H14BrCl2F3N4O6
• Molecular Weight: 662.20 g/mol
• Exact Mass: 659.94
• IUPAC Name: [6-[2-(3-bromophenyl)-5,6-dichloro-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)c4cc(Cl)c(Cl)cc4C(=O)N3c3cccc(Br)c3)cc2[nH]1
• InChI: InChI=1S/C22H13BrCl2N4O4.C2HF3O2/c23-11-2-1-3-12(7-11)29-19(30)13-8-15(24)16(25)9-14(13)22(29,33)10-4-5-17-18(6-10)27-20(26-17)28-21(31)32;3-2(4,5)1(6)7/h1-9,33H,(H,31,32)(H2,26,27,28);(H,6,7)
• InChIKey: NJOVPORSEMUFKS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 155.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.20
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87532629) is [6-[2-(3-bromophenyl)-5,6-dichloro-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-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-[2-(3-bromophenyl)-5,6-dichloro-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)c4cc(Cl)c(Cl)cc4C(=O)N3c3cccc(Br)c3)cc2[nH]1.

What is the InChIKey of [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NJOVPORSEMUFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2N4O4.C2HF3O2/c23-11-2-1-3-12(7-11)29-19(30)13-8-15(24)16(25)9-14(13)22(29,33)10-4-5-17-18(6-10)27-20(26-17)28-21(31)32;3-2(4,5)1(6)7/h1-9,33H,(H,31,32)(H2,26,27,28);(H,6,7).

What are the key properties of [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

[6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 662.20 g/mol, XLogP of 6.21, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-bromophenyl)-5,6-dichloro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87532629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).