About 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide
4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide (PubChem CID 6483222) has the molecular formula C36H32N8O2
and a molecular weight of 608.70 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide |
|---|
| PubChem CID | 6483222 |
|---|
| Molecular Formula | C36H32N8O2 |
|---|
| Molecular Weight | 608.70 g/mol |
|---|
| Exact Mass | 608.26 |
|---|
| IUPAC Name | 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide |
|---|
| SMILES | CNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)C#N)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7 |
|---|
| InChI | InChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43) |
|---|
| InChIKey | FQAPJAASCFATIT-UHFFFAOYSA-N |
|---|
| XLogP | 6.10 |
|---|
| TPSA | 134.00 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | 1050 |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 608.70 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-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-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide?
The IUPAC name of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide (CID 6483222) is 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide is CNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)C#N)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7.
What is the InChIKey of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide?
The InChIKey is FQAPJAASCFATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43).
What are the key properties of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide?
4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide has a molecular weight of 608.70 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide is sourced from PubChem (CID 6483222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).