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

C40H46FN5O5 — CID 22009271

About 3-[2-[4-[1H-benzimidazol-2-yl(furan-3-ylmethyl)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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009271) has the molecular formula C40H46FN5O5 and a molecular weight of 695.84 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl(furan-3-ylmethyl)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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 22009271
• Molecular Formula: C40H46FN5O5
• Molecular Weight: 695.84 g/mol
• Exact Mass: 695.35
• IUPAC Name: 3-[2-[4-[1H-benzimidazol-2-yl(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CN2CCC(CCN3CCC(N(Cc4ccoc4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C40H46FN5O5/c1-48-35-22-30(23-36(49-2)37(35)50-3)25-45-20-16-40(38(45)47,24-28-8-10-31(41)11-9-28)15-19-44-17-12-32(13-18-44)46(26-29-14-21-51-27-29)39-42-33-6-4-5-7-34(33)43-39/h4-11,14,21-23,27,32H,12-13,15-20,24-26H2,1-3H3,(H,42,43)
• InChIKey: BLXJHNRTRAGXON-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.84
LogP ≤ 5	6.84
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(furan-3-ylmethyl)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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009271) is 3-[2-[4-[1H-benzimidazol-2-yl(furan-3-ylmethyl)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(furan-3-ylmethyl)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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCN3CCC(N(Cc4ccoc4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC.

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

The InChIKey is BLXJHNRTRAGXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN5O5/c1-48-35-22-30(23-36(49-2)37(35)50-3)25-45-20-16-40(38(45)47,24-28-8-10-31(41)11-9-28)15-19-44-17-12-32(13-18-44)46(26-29-14-21-51-27-29)39-42-33-6-4-5-7-34(33)43-39/h4-11,14,21-23,27,32H,12-13,15-20,24-26H2,1-3H3,(H,42,43).

What are the key properties of 3-[2-[4-[1H-benzimidazol-2-yl(furan-3-ylmethyl)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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 695.84 g/mol, XLogP of 6.84, 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(furan-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).