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

C36H39F4N3O3 — CID 58408123

IUPAC2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
SMILESCCOc1cc(CN2CC[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
InChIInChI=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/t24?,27-,29+/m0/s1
InChIKeyXJAABYQEQVPNGN-OCXNKXJISA-N
MW637.72 g/mol
LogP8.72
Rot. Bonds10

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone (PubChem CID 58408123) has the molecular formula C36H39F4N3O3 and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
PubChem CID58408123
Molecular FormulaC36H39F4N3O3
Molecular Weight637.72 g/mol
Exact Mass637.29
IUPAC Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
SMILESCCOc1cc(CN2CC[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
InChIInChI=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/t24?,27-,29+/m0/s1
InChIKeyXJAABYQEQVPNGN-OCXNKXJISA-N
XLogP8.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone (CID 58408123) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone is CCOc1cc(CN2CC[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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone?
The InChIKey is XJAABYQEQVPNGN-OCXNKXJISA-N. 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/t24?,27-,29+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone has a molecular weight of 637.72 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 58408123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).