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

C39H43F2N5O5 — CID 22009073

About [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009073) has the molecular formula C39H43F2N5O5 and a molecular weight of 699.80 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009073
• Molecular Formula: C39H43F2N5O5
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.32
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C39H43F2N5O5/c1-48-34-21-26(22-35(49-2)36(34)50-3)37(47)45-19-15-39(25-45,27-10-11-30(40)31(41)23-27)14-18-44-16-12-28(13-17-44)46(24-29-7-6-20-51-29)38-42-32-8-4-5-9-33(32)43-38/h4-11,20-23,28H,12-19,24-25H2,1-3H3,(H,42,43)
• InChIKey: OPVCCOQNSGQFRY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	6.81
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-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009073) is [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.

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

The InChIKey is OPVCCOQNSGQFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N5O5/c1-48-34-21-26(22-35(49-2)36(34)50-3)37(47)45-19-15-39(25-45,27-10-11-30(40)31(41)23-27)14-18-44-16-12-28(13-17-44)46(24-29-7-6-20-51-29)38-42-32-8-4-5-9-33(32)43-38/h4-11,20-23,28H,12-19,24-25H2,1-3H3,(H,42,43).

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

[3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 699.80 g/mol, XLogP of 6.81, 12 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-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).