[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate

C44H50F3N5O7S — CID 139816544

About [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate (PubChem CID 139816544) has the molecular formula C44H50F3N5O7S and a molecular weight of 849.97 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate
• PubChem CID: 139816544
• Molecular Formula: C44H50F3N5O7S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.34
• IUPAC Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4CCCc4ccc(F)cc4)CC3)(c3ccc(F)c(F)c3)C2OS(C)(=O)=O)cc(OC)c1OC
• InChI: InChI=1S/C44H50F3N5O7S/c1-56-38-26-30(27-39(57-2)40(38)58-3)41(53)52-25-20-44(42(52)59-60(4,54)55,31-13-16-34(46)35(47)28-31)19-24-50-22-17-33(18-23-50)48-43-49-36-9-5-6-10-37(36)51(43)21-7-8-29-11-14-32(45)15-12-29/h5-6,9-16,26-28,33,42H,7-8,17-25H2,1-4H3,(H,48,49)
• InChIKey: BIRLHVRWPXUULF-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate (CID 139816544) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate.

What is the SMILES notation for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The canonical SMILES for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4CCCc4ccc(F)cc4)CC3)(c3ccc(F)c(F)c3)C2OS(C)(=O)=O)cc(OC)c1OC.

What is the InChIKey of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

The InChIKey is BIRLHVRWPXUULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F3N5O7S/c1-56-38-26-30(27-39(57-2)40(38)58-3)41(53)52-25-20-44(42(52)59-60(4,54)55,31-13-16-34(46)35(47)28-31)19-24-50-22-17-33(18-23-50)48-43-49-36-9-5-6-10-37(36)51(43)21-7-8-29-11-14-32(45)15-12-29/h5-6,9-16,26-28,33,42H,7-8,17-25H2,1-4H3,(H,48,49).

What are the key properties of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate?

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate has a molecular weight of 849.97 g/mol, XLogP of 7.16, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[3-(4-fluorophenyl)propyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate is sourced from PubChem (CID 139816544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).