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

C40H45F2N5O5 — CID 22009104

About [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009104) has the molecular formula C40H45F2N5O5 and a molecular weight of 713.83 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)piperidin-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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009104
• Molecular Formula: C40H45F2N5O5
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.34
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H45F2N5O5/c1-49-35-22-27(23-36(50-2)37(35)51-3)38(48)46-17-7-15-40(26-46,28-11-12-31(41)32(42)24-28)16-20-45-18-13-29(14-19-45)47(25-30-8-6-21-52-30)39-43-33-9-4-5-10-34(33)44-39/h4-6,8-12,21-24,29H,7,13-20,25-26H2,1-3H3,(H,43,44)
• InChIKey: VIEBUQCSLTXDLG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	7.20
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)piperidin-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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009104) is [3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-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)piperidin-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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is VIEBUQCSLTXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O5/c1-49-35-22-27(23-36(50-2)37(35)51-3)38(48)46-17-7-15-40(26-46,28-11-12-31(41)32(42)24-28)16-20-45-18-13-29(14-19-45)47(25-30-8-6-21-52-30)39-43-33-9-4-5-10-34(33)44-39/h4-6,8-12,21-24,29H,7,13-20,25-26H2,1-3H3,(H,43,44).

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)piperidin-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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 713.83 g/mol, XLogP of 7.20, 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)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).