About 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 69327056) has the molecular formula C31H30F5N3O3
and a molecular weight of 587.59 g/mol. Its IUPAC name is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid |
|---|
| PubChem CID | 69327056 |
|---|
| Molecular Formula | C31H30F5N3O3 |
|---|
| Molecular Weight | 587.59 g/mol |
|---|
| Exact Mass | 587.22 |
|---|
| IUPAC Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid |
|---|
| SMILES | CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1ccc(OC(F)F)cc1 |
|---|
| InChI | InChI=1S/C31H30F5N3O3/c1-2-3-17-39-26(27(31(34,35)36)38-28(39)22-7-5-4-6-8-22)18-25(21-13-15-24(16-14-21)42-30(32)33)37-19-20-9-11-23(12-10-20)29(40)41/h4-16,25,30,37H,2-3,17-19H2,1H3,(H,40,41) |
|---|
| InChIKey | UYXQUDSLTOQEIK-UHFFFAOYSA-N |
|---|
| XLogP | 7.74 |
|---|
| TPSA | 76.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 587.59 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid 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 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 69327056) is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is UYXQUDSLTOQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N3O3/c1-2-3-17-39-26(27(31(34,35)36)38-28(39)22-7-5-4-6-8-22)18-25(21-13-15-24(16-14-21)42-30(32)33)37-19-20-9-11-23(12-10-20)29(40)41/h4-16,25,30,37H,2-3,17-19H2,1H3,(H,40,41).
What are the key properties of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 587.59 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69327056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).