N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide

C40H36F5N5O4S — CID 19783172

About N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide

N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 19783172) has the molecular formula C40H36F5N5O4S and a molecular weight of 777.82 g/mol. Its IUPAC name is N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 19783172
• Molecular Formula: C40H36F5N5O4S
• Molecular Weight: 777.82 g/mol
• Exact Mass: 777.24
• IUPAC Name: N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1
• InChI: InChI=1S/C40H36F5N5O4S/c1-3-5-14-34-30(36(24-46)50(48-34)35-23-27(38(51)47-20-6-4-2)18-19-31(35)40(43,44)45)21-26-17-16-25(22-33(26)42)28-11-8-10-15-37(28)55(53,54)49-39(52)29-12-7-9-13-32(29)41/h7-13,15-19,22-23H,3-6,14,20-21H2,1-2H3,(H,47,51)(H,49,52)
• InChIKey: FWNPGORPZCCIEL-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.82
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide (CID 19783172) is N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide is CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1.

What is the InChIKey of N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is FWNPGORPZCCIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F5N5O4S/c1-3-5-14-34-30(36(24-46)50(48-34)35-23-27(38(51)47-20-6-4-2)18-19-31(35)40(43,44)45)21-26-17-16-25(22-33(26)42)28-11-8-10-15-37(28)55(53,54)49-39(52)29-12-7-9-13-32(29)41/h7-13,15-19,22-23H,3-6,14,20-21H2,1-2H3,(H,47,51)(H,49,52).

What are the key properties of N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide?

N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 777.82 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[3-butyl-5-cyano-4-[[2-fluoro-4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]pyrazol-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 19783172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).