tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate

C29H36ClF3N6O5Si — CID 140752405

About tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 140752405) has the molecular formula C29H36ClF3N6O5Si and a molecular weight of 669.18 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 140752405
• Molecular Formula: C29H36ClF3N6O5Si
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.22
• IUPAC Name: tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate
• SMILES: CN(CCNc1nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H36ClF3N6O5Si/c1-29(2,3)43-27(40)37(4)11-10-34-26-35-23-22(33)21(32)15-18(24(23)38(26)16-42-12-13-45(5,6)7)25-36-44-28(41)39(25)17-8-9-20(31)19(30)14-17/h8-9,14-15H,10-13,16H2,1-7H3,(H,34,35)
• InChIKey: SUMMDUDGIWZCOB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate (CID 140752405) is tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate is CN(CCNc1nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1COCC[Si](C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate?

The InChIKey is SUMMDUDGIWZCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N6O5Si/c1-29(2,3)43-27(40)37(4)11-10-34-26-35-23-22(33)21(32)15-18(24(23)38(26)16-42-12-13-45(5,6)7)25-36-44-28(41)39(25)17-8-9-20(31)19(30)14-17/h8-9,14-15H,10-13,16H2,1-7H3,(H,34,35).

What are the key properties of tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 669.18 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-4,5-difluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).