tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate

C34H49FN6O5 — CID 163378239

About tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate (PubChem CID 163378239) has the molecular formula C34H49FN6O5 and a molecular weight of 640.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 163378239
• Molecular Formula: C34H49FN6O5
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.37
• IUPAC Name: tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)CC3)c21
• InChI: InChI=1S/C34H49FN6O5/c1-33(2,3)46-32(45)40-18-12-24(13-19-40)39-20-14-34(35,15-21-39)22-38-16-10-23(11-17-38)25-6-5-7-26-29(25)37(4)31(44)41(26)27-8-9-28(42)36-30(27)43/h5-7,23-24,27H,8-22H2,1-4H3,(H,36,42,43)
• InChIKey: OYVSUDIZSGTDKU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate (CID 163378239) is tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)CC3)c21.

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

The InChIKey is OYVSUDIZSGTDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN6O5/c1-33(2,3)46-32(45)40-18-12-24(13-19-40)39-20-14-34(35,15-21-39)22-38-16-10-23(11-17-38)25-6-5-7-26-29(25)37(4)31(44)41(26)27-8-9-28(42)36-30(27)43/h5-7,23-24,27H,8-22H2,1-4H3,(H,36,42,43).

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

tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163378239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).