2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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

C37H42F4N3O3+ — CID 149222250

IUPAC2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nc(C(F)(F)F)n5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C37H41F4N3O3/c1-5-46-33-17-23(18-34(47-6-2)35(33)24-7-11-27(38)12-8-24)21-43-16-15-28-25(9-13-30(28)43)20-32(45)26-10-14-31-29(19-26)42-36(37(39,40)41)44(31)22(3)4/h7-8,10-12,14,17-19,22,25,28,30H,5-6,9,13,15-16,20-21H2,1-4H3/p+1/t25?,28-,30+/m0/s1
InChIKeyXIRJHYLREMNZHR-GJBPYLBDSA-O
MW652.75 g/mol
LogP7.70
Rot. Bonds11

About 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 149222250) has the molecular formula C37H42F4N3O3+ and a molecular weight of 652.75 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 CID149222250
Molecular FormulaC37H42F4N3O3+
Molecular Weight652.75 g/mol
Exact Mass652.32
IUPAC Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nc(C(F)(F)F)n5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C37H41F4N3O3/c1-5-46-33-17-23(18-34(47-6-2)35(33)24-7-11-27(38)12-8-24)21-43-16-15-28-25(9-13-30(28)43)20-32(45)26-10-14-31-29(19-26)42-36(37(39,40)41)44(31)22(3)4/h7-8,10-12,14,17-19,22,25,28,30H,5-6,9,13,15-16,20-21H2,1-4H3/p+1/t25?,28-,30+/m0/s1
InChIKeyXIRJHYLREMNZHR-GJBPYLBDSA-O
XLogP7.70
TPSA57.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 149222250) is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 XIRJHYLREMNZHR-GJBPYLBDSA-O. The full InChI is InChI=1S/C37H41F4N3O3/c1-5-46-33-17-23(18-34(47-6-2)35(33)24-7-11-27(38)12-8-24)21-43-16-15-28-25(9-13-30(28)43)20-32(45)26-10-14-31-29(19-26)42-36(37(39,40)41)44(31)22(3)4/h7-8,10-12,14,17-19,22,25,28,30H,5-6,9,13,15-16,20-21H2,1-4H3/p+1/t25?,28-,30+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 652.75 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 149222250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).