About 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide
4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide (PubChem CID 118735838) has the molecular formula C27H26FN7O2
and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide |
|---|
| PubChem CID | 118735838 |
|---|
| Molecular Formula | C27H26FN7O2 |
|---|
| Molecular Weight | 499.55 g/mol |
|---|
| Exact Mass | 499.21 |
|---|
| IUPAC Name | 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide |
|---|
| SMILES | Cc1ccc(-c2cnc(N3CCOCC3)c(Cn3cc(/C=N/NC(=O)c4ccc(F)cc4)nn3)c2)cc1 |
|---|
| InChI | InChI=1S/C27H26FN7O2/c1-19-2-4-20(5-3-19)22-14-23(26(29-15-22)34-10-12-37-13-11-34)17-35-18-25(31-33-35)16-30-32-27(36)21-6-8-24(28)9-7-21/h2-9,14-16,18H,10-13,17H2,1H3,(H,32,36)/b30-16+ |
|---|
| InChIKey | IMMVUZHIKPWWAA-OKCVXOCRSA-N |
|---|
| XLogP | 3.44 |
|---|
| TPSA | 97.53 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 499.55 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]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-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide (CID 118735838) is 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide is Cc1ccc(-c2cnc(N3CCOCC3)c(Cn3cc(/C=N/NC(=O)c4ccc(F)cc4)nn3)c2)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide?
The InChIKey is IMMVUZHIKPWWAA-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-19-2-4-20(5-3-19)22-14-23(26(29-15-22)34-10-12-37-13-11-34)17-35-18-25(31-33-35)16-30-32-27(36)21-6-8-24(28)9-7-21/h2-9,14-16,18H,10-13,17H2,1H3,(H,32,36)/b30-16+.
What are the key properties of 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide?
4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide has a molecular weight of 499.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-[1-[[5-(4-methylphenyl)-2-morpholin-4-yl-3-pyridinyl]methyl]triazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 118735838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).