About N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 118902747) has the molecular formula C28H22F3N7O2
and a molecular weight of 545.53 g/mol. Its IUPAC name is N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
|---|
| PubChem CID | 118902747 |
|---|
| Molecular Formula | C28H22F3N7O2 |
|---|
| Molecular Weight | 545.53 g/mol |
|---|
| Exact Mass | 545.18 |
|---|
| IUPAC Name | N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
|---|
| SMILES | Cc1ccc(C(=O)Nc2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 |
|---|
| InChI | InChI=1S/C28H22F3N7O2/c1-17-4-5-18(9-25(17)37-27-33-8-6-24(36-27)19-3-2-7-32-13-19)26(40)35-21-10-20(28(29,30)31)11-23(12-21)38-14-22(15-39)34-16-38/h2-14,16,39H,15H2,1H3,(H,35,40)(H,33,36,37) |
|---|
| InChIKey | OQMQONVXVZOOAL-UHFFFAOYSA-N |
|---|
| XLogP | 5.54 |
|---|
| TPSA | 117.85 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.53 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 118902747) is N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is OQMQONVXVZOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-17-4-5-18(9-25(17)37-27-33-8-6-24(36-27)19-3-2-7-32-13-19)26(40)35-21-10-20(28(29,30)31)11-23(12-21)38-14-22(15-39)34-16-38/h2-14,16,39H,15H2,1H3,(H,35,40)(H,33,36,37).
What are the key properties of N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 545.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(hydroxymethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 118902747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).