About N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide
N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 19783190) has the molecular formula C40H36ClF4N5O4S
and a molecular weight of 794.27 g/mol. Its IUPAC name is N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide |
|---|
| PubChem CID | 19783190 |
|---|
| Molecular Formula | C40H36ClF4N5O4S |
|---|
| Molecular Weight | 794.27 g/mol |
|---|
| Exact Mass | 793.21 |
|---|
| IUPAC Name | N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide |
|---|
| SMILES | CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1 |
|---|
| InChI | InChI=1S/C40H36ClF4N5O4S/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 | JJCPHGUFHNOUEL-UHFFFAOYSA-N |
|---|
| XLogP | 8.80 |
|---|
| 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 | 794.27 |
| LogP ≤ 5 | 8.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide (CID 19783190) is N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide is CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1.
What is the InChIKey of N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is JJCPHGUFHNOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF4N5O4S/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-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide?
N-butyl-3-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 794.27 g/mol, XLogP of 8.80, 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-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]-5-cyanopyrazol-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 19783190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).