N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide

C36H31Cl2F4N5O5S — CID 10373120

About N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide

N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide (PubChem CID 10373120) has the molecular formula C36H31Cl2F4N5O5S and a molecular weight of 792.64 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide
• PubChem CID: 10373120
• Molecular Formula: C36H31Cl2F4N5O5S
• Molecular Weight: 792.64 g/mol
• Exact Mass: 791.14
• IUPAC Name: N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide
• SMILES: CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F
• InChI: InChI=1S/C36H31Cl2F4N5O5S/c1-3-5-10-32-44-47(30-19-24(43-33(48)4-2)14-15-27(30)36(40,41)42)35(50)46(32)20-22-12-11-21(17-29(22)39)25-8-6-7-9-31(25)53(51,52)45-34(49)26-18-23(37)13-16-28(26)38/h6-9,11-19H,3-5,10,20H2,1-2H3,(H,43,48)(H,45,49)
• InChIKey: WYPIMZRCEFEPBN-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.64
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide?

The IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide (CID 10373120) is N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide.

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

The canonical SMILES for N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide is CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F.

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

The InChIKey is WYPIMZRCEFEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2F4N5O5S/c1-3-5-10-32-44-47(30-19-24(43-33(48)4-2)14-15-27(30)36(40,41)42)35(50)46(32)20-22-12-11-21(17-29(22)39)25-8-6-7-9-31(25)53(51,52)45-34(49)26-18-23(37)13-16-28(26)38/h6-9,11-19H,3-5,10,20H2,1-2H3,(H,43,48)(H,45,49).

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

N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide has a molecular weight of 792.64 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide is sourced from PubChem (CID 10373120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).