About methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 126616481) has the molecular formula C37H35Cl2N3O2
and a molecular weight of 624.61 g/mol. Its IUPAC name is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate |
|---|
| PubChem CID | 126616481 |
|---|
| Molecular Formula | C37H35Cl2N3O2 |
|---|
| Molecular Weight | 624.61 g/mol |
|---|
| Exact Mass | 623.21 |
|---|
| IUPAC Name | methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate |
|---|
| SMILES | COC(=O)c1ccc(N2CCC(Cn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1 |
|---|
| InChI | InChI=1S/C37H35Cl2N3O2/c1-44-37(43)28-8-15-32(16-9-28)41-20-18-24(19-21-41)23-42-34-22-29(10-17-33(34)40-36(42)27-2-3-27)35(25-4-11-30(38)12-5-25)26-6-13-31(39)14-7-26/h4-17,22,24,27,35H,2-3,18-21,23H2,1H3 |
|---|
| InChIKey | JYZIKCKVDOEAOM-UHFFFAOYSA-N |
|---|
| XLogP | 9.10 |
|---|
| TPSA | 47.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 624.61 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate 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 methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate (CID 126616481) is methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(Cn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is JYZIKCKVDOEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N3O2/c1-44-37(43)28-8-15-32(16-9-28)41-20-18-24(19-21-41)23-42-34-22-29(10-17-33(34)40-36(42)27-2-3-27)35(25-4-11-30(38)12-5-25)26-6-13-31(39)14-7-26/h4-17,22,24,27,35H,2-3,18-21,23H2,1H3.
What are the key properties of methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate?
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 624.61 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 126616481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).