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

C40H45F2N5O6 — CID 54397919

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

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54397919) has the molecular formula C40H45F2N5O6 and a molecular weight of 729.83 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 54397919
• Molecular Formula: C40H45F2N5O6
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.33
• IUPAC Name: [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(CO)o4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H45F2N5O6/c1-50-35-20-26(21-36(51-2)37(35)52-3)38(49)46-19-15-40(25-46,27-8-11-31(41)32(42)22-27)14-18-45-16-12-28(13-17-45)43-39-44-33-6-4-5-7-34(33)47(39)23-29-9-10-30(24-48)53-29/h4-11,20-22,28,48H,12-19,23-25H2,1-3H3,(H,43,44)
• InChIKey: VLIIOMVJDLWXPM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54397919) is [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

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

The canonical SMILES for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(CO)o4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.

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

The InChIKey is VLIIOMVJDLWXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O6/c1-50-35-20-26(21-36(51-2)37(35)52-3)38(49)46-19-15-40(25-46,27-8-11-31(41)32(42)22-27)14-18-45-16-12-28(13-17-45)43-39-44-33-6-4-5-7-34(33)47(39)23-29-9-10-30(24-48)53-29/h4-11,20-22,28,48H,12-19,23-25H2,1-3H3,(H,43,44).

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

[3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 729.83 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-difluorophenyl)-3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54397919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).