[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate

C27H17F7N4O6 — CID 90719110

About [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate

[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 90719110) has the molecular formula C27H17F7N4O6 and a molecular weight of 626.44 g/mol. Its IUPAC name is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 90719110
• Molecular Formula: C27H17F7N4O6
• Molecular Weight: 626.44 g/mol
• Exact Mass: 626.10
• IUPAC Name: [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate
• SMILES: COC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1
• InChI: InChI=1S/C27H17F7N4O6/c1-42-24(41)37-23-35-18-10-9-13(11-19(18)36-23)25(44-22(40)26(30,31)32)17-8-3-2-7-16(17)20(39)38(25)14-5-4-6-15(12-14)43-27(33,34)21(28)29/h2-12,21H,1H3,(H2,35,36,37,41)
• InChIKey: LTRALDHQWVNJRO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 122.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate (CID 90719110) is [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate is COC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.

What is the InChIKey of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is LTRALDHQWVNJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F7N4O6/c1-42-24(41)37-23-35-18-10-9-13(11-19(18)36-23)25(44-22(40)26(30,31)32)17-8-3-2-7-16(17)20(39)38(25)14-5-4-6-15(12-14)43-27(33,34)21(28)29/h2-12,21H,1H3,(H2,35,36,37,41).

What are the key properties of [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate?

[1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 626.44 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90719110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).