[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid

C46H27Cl2F5N8O8 — CID 87761591

About [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid (PubChem CID 87761591) has the molecular formula C46H27Cl2F5N8O8 and a molecular weight of 985.67 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid
• PubChem CID: 87761591
• Molecular Formula: C46H27Cl2F5N8O8
• Molecular Weight: 985.67 g/mol
• Exact Mass: 984.12
• IUPAC Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid
• SMILES: O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OC(N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C46H27Cl2F5N8O8/c47-27-11-5-13-33(35(27)49)60-37(62)23-7-1-3-9-25(23)44(60,67)21-15-17-29-31(19-21)55-40(54-29)58-42(64)69-39(46(51,52)53)59(43(65)66)41-56-30-18-16-22(20-32(30)57-41)45(68)26-10-4-2-8-24(26)38(63)61(45)34-14-6-12-28(48)36(34)50/h1-20,39,67-68H,(H,56,57)(H,65,66)(H2,54,55,58,64)
• InChIKey: UCTXNWXHDMNQOA-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 217.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.67
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid (CID 87761591) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid.

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

The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OC(N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)C(F)(F)F.

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

The InChIKey is UCTXNWXHDMNQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27Cl2F5N8O8/c47-27-11-5-13-33(35(27)49)60-37(62)23-7-1-3-9-25(23)44(60,67)21-15-17-29-31(19-21)55-40(54-29)58-42(64)69-39(46(51,52)53)59(43(65)66)41-56-30-18-16-22(20-32(30)57-41)45(68)26-10-4-2-8-24(26)38(63)61(45)34-14-6-12-28(48)36(34)50/h1-20,39,67-68H,(H,56,57)(H,65,66)(H2,54,55,58,64).

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

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid has a molecular weight of 985.67 g/mol, XLogP of 9.35, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[1-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-2,2,2-trifluoroethyl]carbamic acid is sourced from PubChem (CID 87761591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).