About 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 68627772) has the molecular formula C28H33F3N4O4
and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid |
|---|
| PubChem CID | 68627772 |
|---|
| Molecular Formula | C28H33F3N4O4 |
|---|
| Molecular Weight | 546.59 g/mol |
|---|
| Exact Mass | 546.25 |
|---|
| IUPAC Name | 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid |
|---|
| SMILES | CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(CC(C)C)Nc1ccc(C(=O)N(C)CCC(=O)O)cc1 |
|---|
| InChI | InChI=1S/C28H33F3N4O4/c1-5-35-25(17-23(33-35)19-8-12-22(13-9-19)39-28(29,30)31)24(16-18(2)3)32-21-10-6-20(7-11-21)27(38)34(4)15-14-26(36)37/h6-13,17-18,24,32H,5,14-16H2,1-4H3,(H,36,37) |
|---|
| InChIKey | MMKGIGRDBLTWLC-UHFFFAOYSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 96.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 546.59 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic 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 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (CID 68627772) is 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(CC(C)C)Nc1ccc(C(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is MMKGIGRDBLTWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-5-35-25(17-23(33-35)19-8-12-22(13-9-19)39-28(29,30)31)24(16-18(2)3)32-21-10-6-20(7-11-21)27(38)34(4)15-14-26(36)37/h6-13,17-18,24,32H,5,14-16H2,1-4H3,(H,36,37).
What are the key properties of 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 546.59 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[1-ethyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 68627772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).