About 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 58588532) has the molecular formula C30H29F3N6O3
and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide |
|---|
| PubChem CID | 58588532 |
|---|
| Molecular Formula | C30H29F3N6O3 |
|---|
| Molecular Weight | 578.60 g/mol |
|---|
| Exact Mass | 578.23 |
|---|
| IUPAC Name | 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide |
|---|
| SMILES | Cc1ccc(C(=O)Nc2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 |
|---|
| InChI | InChI=1S/C30H29F3N6O3/c1-20-4-5-21(15-27(20)38-28-25(3-2-7-35-28)26-6-8-34-19-36-26)29(40)37-23-16-22(30(31,32)33)17-24(18-23)42-14-11-39-9-12-41-13-10-39/h2-8,15-19H,9-14H2,1H3,(H,35,38)(H,37,40) |
|---|
| InChIKey | KKWUJSUQQZRTQR-UHFFFAOYSA-N |
|---|
| XLogP | 5.57 |
|---|
| TPSA | 101.50 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.60 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)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 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 58588532) is 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is KKWUJSUQQZRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-20-4-5-21(15-27(20)38-28-25(3-2-7-35-28)26-6-8-34-19-36-26)29(40)37-23-16-22(30(31,32)33)17-24(18-23)42-14-11-39-9-12-41-13-10-39/h2-8,15-19H,9-14H2,1H3,(H,35,38)(H,37,40).
What are the key properties of 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 58588532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).