[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

C41H44FN5O5 — CID 15542678

About [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 15542678) has the molecular formula C41H44FN5O5 and a molecular weight of 705.83 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
• PubChem CID: 15542678
• Molecular Formula: C41H44FN5O5
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.33
• IUPAC Name: [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3cccnc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C41H44FN5O5/c1-50-35-23-30(24-36(51-2)38(35)52-3)40(49)46-22-17-41(27-46,31-7-6-18-43-25-31)16-21-45-19-14-29(15-20-45)37(48)39-44-33-8-4-5-9-34(33)47(39)26-28-10-12-32(42)13-11-28/h4-13,18,23-25,29H,14-17,19-22,26-27H2,1-3H3
• InChIKey: HAVHTTOFGFPOMG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 99.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?

The IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 15542678) is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

What is the SMILES notation for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?

The canonical SMILES for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3cccnc3)C2)cc(OC)c1OC.

What is the InChIKey of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?

The InChIKey is HAVHTTOFGFPOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN5O5/c1-50-35-23-30(24-36(51-2)38(35)52-3)40(49)46-22-17-41(27-46,31-7-6-18-43-25-31)16-21-45-19-14-29(15-20-45)37(48)39-44-33-8-4-5-9-34(33)47(39)26-28-10-12-32(42)13-11-28/h4-13,18,23-25,29H,14-17,19-22,26-27H2,1-3H3.

What are the key properties of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?

[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 705.83 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 15542678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).