tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C23H26F2N4O5 — CID 167470290

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 167470290) has the molecular formula C23H26F2N4O5 and a molecular weight of 476.48 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• PubChem CID: 167470290
• Molecular Formula: C23H26F2N4O5
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.19
• IUPAC Name: tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
• InChI: InChI=1S/C23H26F2N4O5/c1-22(2,3)34-21(33)28-10-9-14(23(24,25)12-28)13-5-6-15-17(11-13)27(4)20(32)29(15)16-7-8-18(30)26-19(16)31/h5-6,9,11,16H,7-8,10,12H2,1-4H3,(H,26,30,31)
• InChIKey: KQUSALOSAYTLGN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 167470290) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21.

What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

The InChIKey is KQUSALOSAYTLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5/c1-22(2,3)34-21(33)28-10-9-14(23(24,25)12-28)13-5-6-15-17(11-13)27(4)20(32)29(15)16-7-8-18(30)26-19(16)31/h5-6,9,11,16H,7-8,10,12H2,1-4H3,(H,26,30,31).

What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 167470290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).