3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C41H48FN5O5 — CID 22009420

About 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009420) has the molecular formula C41H48FN5O5 and a molecular weight of 709.86 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 22009420
• Molecular Formula: C41H48FN5O5
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.36
• IUPAC Name: 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CN2CCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C41H48FN5O5/c1-28-9-14-33(52-28)27-47(40-43-34-7-5-6-8-35(34)44-40)32-15-19-45(20-16-32)21-17-41(25-29-10-12-31(42)13-11-29)18-22-46(39(41)48)26-30-23-36(49-2)38(51-4)37(24-30)50-3/h5-14,23-24,32H,15-22,25-27H2,1-4H3,(H,43,44)
• InChIKey: ROIDTKVKHZQNPM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009420) is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

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

The canonical SMILES for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC.

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

The InChIKey is ROIDTKVKHZQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O5/c1-28-9-14-33(52-28)27-47(40-43-34-7-5-6-8-35(34)44-40)32-15-19-45(20-16-32)21-17-41(25-29-10-12-31(42)13-11-29)18-22-46(39(41)48)26-30-23-36(49-2)38(51-4)37(24-30)50-3/h5-14,23-24,32H,15-22,25-27H2,1-4H3,(H,43,44).

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

3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 709.86 g/mol, XLogP of 7.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).