[3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C41H48FN5O6 — CID 22009337

About [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009337) has the molecular formula C41H48FN5O6 and a molecular weight of 725.86 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009337
• Molecular Formula: C41H48FN5O6
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.36
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccc(CO)o4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C41H48FN5O6/c1-50-36-23-28(24-37(51-2)38(36)52-3)39(49)46-19-6-17-41(27-46,29-9-11-30(42)12-10-29)18-22-45-20-15-31(16-21-45)47(25-32-13-14-33(26-48)53-32)40-43-34-7-4-5-8-35(34)44-40/h4-5,7-14,23-24,31,48H,6,15-22,25-27H2,1-3H3,(H,43,44)
• InChIKey: WFCXOIFXQLHJFA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 116.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009337) is [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccc(CO)o4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC.

What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is WFCXOIFXQLHJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O6/c1-50-36-23-28(24-37(51-2)38(36)52-3)39(49)46-19-6-17-41(27-46,29-9-11-30(42)12-10-29)18-22-45-20-15-31(16-21-45)47(25-32-13-14-33(26-48)53-32)40-43-34-7-4-5-8-35(34)44-40/h4-5,7-14,23-24,31,48H,6,15-22,25-27H2,1-3H3,(H,43,44).

What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 725.86 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1H-benzimidazol-2-yl-[[5-(hydroxymethyl)furan-2-yl]methyl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).