[(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

C22H17F6N3O6S2 — CID 58294402

About [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

[(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (PubChem CID 58294402) has the molecular formula C22H17F6N3O6S2 and a molecular weight of 597.52 g/mol. Its IUPAC name is [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
• PubChem CID: 58294402
• Molecular Formula: C22H17F6N3O6S2
• Molecular Weight: 597.52 g/mol
• Exact Mass: 597.05
• IUPAC Name: [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
• SMILES: O=C(c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2c1)N1CCCC2c3cc(OS(=O)(=O)C(F)(F)F)ccc3C[C@@H]21
• InChI: InChI=1S/C22H17F6N3O6S2/c23-21(24,25)38(33,34)31-11-29-17-6-4-13(9-19(17)31)20(32)30-7-1-2-15-16-10-14(5-3-12(16)8-18(15)30)37-39(35,36)22(26,27)28/h3-6,9-11,15,18H,1-2,7-8H2/t15?,18-/m0/s1
• InChIKey: WUDAMQDWHIRDEF-PKHIMPSTSA-N
• XLogP: 3.91
• TPSA: 115.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (CID 58294402) is [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is O=C(c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2c1)N1CCCC2c3cc(OS(=O)(=O)C(F)(F)F)ccc3C[C@@H]21.

What is the InChIKey of [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The InChIKey is WUDAMQDWHIRDEF-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H17F6N3O6S2/c23-21(24,25)38(33,34)31-11-29-17-6-4-13(9-19(17)31)20(32)30-7-1-2-15-16-10-14(5-3-12(16)8-18(15)30)37-39(35,36)22(26,27)28/h3-6,9-11,15,18H,1-2,7-8H2/t15?,18-/m0/s1.

What are the key properties of [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

[(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 597.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58294402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).