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

C36H41F4N5O7S — CID 19102814

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

tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (PubChem CID 19102814) has the molecular formula C36H41F4N5O7S and a molecular weight of 763.81 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• PubChem CID: 19102814
• Molecular Formula: C36H41F4N5O7S
• Molecular Weight: 763.81 g/mol
• Exact Mass: 763.27
• IUPAC Name: tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• SMILES: CCCCc1nn(-c2cc(NC(=O)CCOCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C36H41F4N5O7S/c1-6-8-13-31-42-45(29-21-25(16-17-27(29)36(38,39)40)41-32(46)18-19-51-7-2)34(48)44(31)22-24-15-14-23(20-28(24)37)26-11-9-10-12-30(26)53(49,50)43-33(47)52-35(3,4)5/h9-12,14-17,20-21H,6-8,13,18-19,22H2,1-5H3,(H,41,46)(H,43,47)
• InChIKey: SXZKVZQARRARIT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 150.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.81
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (CID 19102814) is tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

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

The canonical SMILES for tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is CCCCc1nn(-c2cc(NC(=O)CCOCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F.

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

The InChIKey is SXZKVZQARRARIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N5O7S/c1-6-8-13-31-42-45(29-21-25(16-17-27(29)36(38,39)40)41-32(46)18-19-51-7-2)34(48)44(31)22-24-15-14-23(20-28(24)37)26-11-9-10-12-30(26)53(49,50)43-33(47)52-35(3,4)5/h9-12,14-17,20-21H,6-8,13,18-19,22H2,1-5H3,(H,41,46)(H,43,47).

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

tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate has a molecular weight of 763.81 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 19102814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).