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

C40H45F2N5O5 — CID 54084878

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

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54084878) has the molecular formula C40H45F2N5O5 and a molecular weight of 713.83 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54084878
• Molecular Formula: C40H45F2N5O5
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.34
• IUPAC Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccco4)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)43-39-44-33-9-4-5-10-34(33)47(39)25-30-8-6-21-52-30/h4-6,8-12,21-24,29H,7,13-20,25-26H2,1-3H3,(H,43,44)
• InChIKey: MPSQSYXAGCRPCC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54084878) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccco4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.

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

The InChIKey is MPSQSYXAGCRPCC-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)43-39-44-33-9-4-5-10-34(33)47(39)25-30-8-6-21-52-30/h4-6,8-12,21-24,29H,7,13-20,25-26H2,1-3H3,(H,43,44).

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

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 713.83 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).