tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

C34H37F4N5O6S — CID 10439858

About tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (PubChem CID 10439858) has the molecular formula C34H37F4N5O6S and a molecular weight of 719.76 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• PubChem CID: 10439858
• Molecular Formula: C34H37F4N5O6S
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.24
• IUPAC Name: tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• SMILES: CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
• InChI: InChI=1S/C34H37F4N5O6S/c1-6-8-17-39-30(44)22-15-16-25(34(36,37)38)27(19-22)43-32(46)42(29(7-2)40-43)20-23-14-13-21(18-26(23)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-16,18-19H,6-8,17,20H2,1-5H3,(H,39,44)(H,41,45)
• InChIKey: ILGYJKHHTYQWCR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (CID 10439858) is tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1.

What is the InChIKey of tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The InChIKey is ILGYJKHHTYQWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N5O6S/c1-6-8-17-39-30(44)22-15-16-25(34(36,37)38)27(19-22)43-32(46)42(29(7-2)40-43)20-23-14-13-21(18-26(23)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-16,18-19H,6-8,17,20H2,1-5H3,(H,39,44)(H,41,45).

What are the key properties of tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate has a molecular weight of 719.76 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10439858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).