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

C41H46F2N6O4 — CID 22009074

About [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009074) has the molecular formula C41H46F2N6O4 and a molecular weight of 724.85 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009074
• Molecular Formula: C41H46F2N6O4
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.35
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-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(Cc4cccnc4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C41H46F2N6O4/c1-51-36-22-29(23-37(52-2)38(36)53-3)39(50)48-18-7-15-41(27-48,30-11-12-32(42)33(43)24-30)16-21-47-19-13-31(14-20-47)49(26-28-8-6-17-44-25-28)40-45-34-9-4-5-10-35(34)46-40/h4-6,8-12,17,22-25,31H,7,13-16,18-21,26-27H2,1-3H3,(H,45,46)
• InChIKey: ABGXRBXVPPXTRQ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	7.00
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(pyridin-3-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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009074) is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-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(pyridin-3-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(pyridin-3-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(Cc4cccnc4)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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is ABGXRBXVPPXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N6O4/c1-51-36-22-29(23-37(52-2)38(36)53-3)39(50)48-18-7-15-41(27-48,30-11-12-32(42)33(43)24-30)16-21-47-19-13-31(14-20-47)49(26-28-8-6-17-44-25-28)40-45-34-9-4-5-10-35(34)46-40/h4-6,8-12,17,22-25,31H,7,13-16,18-21,26-27H2,1-3H3,(H,45,46).

What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 724.85 g/mol, XLogP of 7.00, 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(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).