5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

C43H42F4N8O9 — CID 156701340

About 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (PubChem CID 156701340) has the molecular formula C43H42F4N8O9 and a molecular weight of 890.85 g/mol. Its IUPAC name is 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
• PubChem CID: 156701340
• Molecular Formula: C43H42F4N8O9
• Molecular Weight: 890.85 g/mol
• Exact Mass: 890.30
• IUPAC Name: 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
• SMILES: NC(=O)c1cc(-c2cn(CCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)ccc1O[C@@H]1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F
• InChI: InChI=1S/C43H42F4N8O9/c44-29-21-54(37(58)19-24-6-9-26(10-7-24)64-43(45,46)47)18-14-34(29)63-33-12-8-25(20-28(33)39(48)59)31-22-53(23-51-31)17-2-5-35(56)50-16-15-49-30-4-1-3-27-38(30)42(62)55(41(27)61)32-11-13-36(57)52-40(32)60/h1,3-4,6-10,12,20,22-23,29,32,34,49H,2,5,11,13-19,21H2,(H2,48,59)(H,50,56)(H,52,57,60)/t29-,32?,34-/m1/s1
• InChIKey: VQYBJEJBBKASJC-FZWJBYHUSA-N
• XLogP: 3.52
• TPSA: 224.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.85
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The IUPAC name of 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (CID 156701340) is 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

What is the SMILES notation for 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The canonical SMILES for 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is NC(=O)c1cc(-c2cn(CCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)ccc1O[C@@H]1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F.

What is the InChIKey of 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The InChIKey is VQYBJEJBBKASJC-FZWJBYHUSA-N. The full InChI is InChI=1S/C43H42F4N8O9/c44-29-21-54(37(58)19-24-6-9-26(10-7-24)64-43(45,46)47)18-14-34(29)63-33-12-8-25(20-28(33)39(48)59)31-22-53(23-51-31)17-2-5-35(56)50-16-15-49-30-4-1-3-27-38(30)42(62)55(41(27)61)32-11-13-36(57)52-40(32)60/h1,3-4,6-10,12,20,22-23,29,32,34,49H,2,5,11,13-19,21H2,(H2,48,59)(H,50,56)(H,52,57,60)/t29-,32?,34-/m1/s1.

What are the key properties of 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide has a molecular weight of 890.85 g/mol, XLogP of 3.52, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutyl]imidazol-4-yl]-2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 156701340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).