N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H45F3N8O7 — CID 162663362

About N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 162663362) has the molecular formula C41H45F3N8O7 and a molecular weight of 818.85 g/mol. Its IUPAC name is N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 162663362
• Molecular Formula: C41H45F3N8O7
• Molecular Weight: 818.85 g/mol
• Exact Mass: 818.34
• IUPAC Name: N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C41H45F3N8O7/c1-5-59-30-22-26-29(21-27(30)49-35(54)25-13-10-14-31(47-25)41(42,43)44)51(4)32(48-26)17-18-40(2,3)39(58)46-20-8-6-7-19-45-24-12-9-11-23-34(24)38(57)52(37(23)56)28-15-16-33(53)50-36(28)55/h9-14,21-22,28,45H,5-8,15-20H2,1-4H3,(H,46,58)(H,49,54)(H,50,53,55)
• InChIKey: WXFYHPZKCQMNPI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 193.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 162663362) is N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CCOc1cc2nc(CCC(C)(C)C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WXFYHPZKCQMNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O7/c1-5-59-30-22-26-29(21-27(30)49-35(54)25-13-10-14-31(47-25)41(42,43)44)51(4)32(48-26)17-18-40(2,3)39(58)46-20-8-6-7-19-45-24-12-9-11-23-34(24)38(57)52(37(23)56)28-15-16-33(53)50-36(28)55/h9-14,21-22,28,45H,5-8,15-20H2,1-4H3,(H,46,58)(H,49,54)(H,50,53,55).

What are the key properties of N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 818.85 g/mol, XLogP of 5.40, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentylamino]-3,3-dimethyl-4-oxobutyl]-6-ethoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162663362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).