[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C31H31F3N4O4 — CID 87278779

About [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 87278779) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 87278779
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4[nH]3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H31N4O2.C2HF3O2/c34-29(28(22-9-3-1-4-10-22)30-23-11-5-2-6-12-23)35-26-19-33(17-15-21(26)16-18-33)20-27-31-24-13-7-8-14-25(24)32-27;3-2(4,5)1(6)7/h1-14,21,26,28,30H,15-20H2,(H,31,32);(H,6,7)/q+1;/p-1/t21?,26-,28+,33?;/m0./s1
• InChIKey: SPWAHRHKZSLPBM-ALGSBZAGSA-M
• XLogP: 4.37
• TPSA: 107.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 87278779) is [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4[nH]3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?

The InChIKey is SPWAHRHKZSLPBM-ALGSBZAGSA-M. The full InChI is InChI=1S/C29H31N4O2.C2HF3O2/c34-29(28(22-9-3-1-4-10-22)30-23-11-5-2-6-12-23)35-26-19-33(17-15-21(26)16-18-33)20-27-31-24-13-7-8-14-25(24)32-27;3-2(4,5)1(6)7/h1-14,21,26,28,30H,15-20H2,(H,31,32);(H,6,7)/q+1;/p-1/t21?,26-,28+,33?;/m0./s1.

What are the key properties of [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 580.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(1H-benzimidazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).