tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate

C34H31F5N2O5S — CID 167110856

About tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate

tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate (PubChem CID 167110856) has the molecular formula C34H31F5N2O5S and a molecular weight of 674.69 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
• PubChem CID: 167110856
• Molecular Formula: C34H31F5N2O5S
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.19
• IUPAC Name: tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
• SMILES: COc1cc(F)c(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1ccc(F)c(SC(F)(F)F)c1
• InChI: InChI=1S/C34H31F5N2O5S/c1-33(2,3)46-32(44)18-7-5-17(6-8-18)22-15-23(26(45-4)16-25(22)36)30(42)41-29-20-10-9-19(13-20)28(29)31(43)40-21-11-12-24(35)27(14-21)47-34(37,38)39/h5-12,14-16,19-20,28-29H,13H2,1-4H3,(H,40,43)(H,41,42)
• InChIKey: UCHBLVKMJNJABH-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate?

The IUPAC name of tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate (CID 167110856) is tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate is COc1cc(F)c(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1ccc(F)c(SC(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate?

The InChIKey is UCHBLVKMJNJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F5N2O5S/c1-33(2,3)46-32(44)18-7-5-17(6-8-18)22-15-23(26(45-4)16-25(22)36)30(42)41-29-20-10-9-19(13-20)28(29)31(43)40-21-11-12-24(35)27(14-21)47-34(37,38)39/h5-12,14-16,19-20,28-29H,13H2,1-4H3,(H,40,43)(H,41,42).

What are the key properties of tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate?

tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate has a molecular weight of 674.69 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate is sourced from PubChem (CID 167110856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).