2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone

C36H40F4N3O3+ — CID 58408122

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone (PubChem CID 58408122) has the molecular formula C36H40F4N3O3+ and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
• PubChem CID: 58408122
• Molecular Formula: C36H40F4N3O3+
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
• SMILES: CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nc(C(F)(F)F)n5C(C)C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C36H39F4N3O3/c1-5-46-33-17-22(16-32(45-4)34(33)23-6-10-26(37)11-7-23)20-42-15-14-27-24(8-12-29(27)42)19-31(44)25-9-13-30-28(18-25)41-35(36(38,39)40)43(30)21(2)3/h6-7,9-11,13,16-18,21,24,27,29H,5,8,12,14-15,19-20H2,1-4H3/p+1/t24?,27-,29+/m0/s1
• InChIKey: XJAABYQEQVPNGN-OCXNKXJISA-O
• XLogP: 7.31
• TPSA: 57.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone?

The IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone (CID 58408122) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nc(C(F)(F)F)n5C(C)C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone?

The InChIKey is XJAABYQEQVPNGN-OCXNKXJISA-O. The full InChI is InChI=1S/C36H39F4N3O3/c1-5-46-33-17-22(16-32(45-4)34(33)23-6-10-26(37)11-7-23)20-42-15-14-27-24(8-12-29(27)42)19-31(44)25-9-13-30-28(18-25)41-35(36(38,39)40)43(30)21(2)3/h6-7,9-11,13,16-18,21,24,27,29H,5,8,12,14-15,19-20H2,1-4H3/p+1/t24?,27-,29+/m0/s1.

What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone?

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone has a molecular weight of 638.73 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 58408122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).