tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate

C25H36F2N4O6 — CID 170107386

About tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate

tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate (PubChem CID 170107386) has the molecular formula C25H36F2N4O6 and a molecular weight of 526.58 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate
• PubChem CID: 170107386
• Molecular Formula: C25H36F2N4O6
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.26
• IUPAC Name: tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate
• SMILES: CN(CC(F)(F)COCCCc1cccc2c1n(C)c(=O)n2C1CCC(O)NC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36F2N4O6/c1-24(2,3)37-23(35)29(4)14-25(26,27)15-36-13-7-9-16-8-6-10-17-20(16)30(5)22(34)31(17)18-11-12-19(32)28-21(18)33/h6,8,10,18-19,32H,7,9,11-15H2,1-5H3,(H,28,33)
• InChIKey: AWPQLWCTVWBPKH-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate (CID 170107386) is tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate is CN(CC(F)(F)COCCCc1cccc2c1n(C)c(=O)n2C1CCC(O)NC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate?

The InChIKey is AWPQLWCTVWBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N4O6/c1-24(2,3)37-23(35)29(4)14-25(26,27)15-36-13-7-9-16-8-6-10-17-20(16)30(5)22(34)31(17)18-11-12-19(32)28-21(18)33/h6,8,10,18-19,32H,7,9,11-15H2,1-5H3,(H,28,33).

What are the key properties of tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate?

tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate has a molecular weight of 526.58 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 170107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).