About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (PubChem CID 129185904) has the molecular formula C32H36Cl3F3N4O
and a molecular weight of 656.02 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.
Molecular Properties
| Compound Name | 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride |
|---|
| PubChem CID | 129185904 |
|---|
| Molecular Formula | C32H36Cl3F3N4O |
|---|
| Molecular Weight | 656.02 g/mol |
|---|
| Exact Mass | 654.19 |
|---|
| IUPAC Name | 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride |
|---|
| SMILES | Cl.Cl.FC(F)(F)Oc1ccc(-c2cn(C3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1 |
|---|
| InChI | InChI=1S/C32H34ClF3N4O.2ClH/c33-30-4-2-1-3-25(30)21-39-17-15-38(16-18-39)20-23-5-10-31-28(19-23)29(22-40(31)26-11-13-37-14-12-26)24-6-8-27(9-7-24)41-32(34,35)36;;/h1-10,19,22,26,37H,11-18,20-21H2;2*1H |
|---|
| InChIKey | HYJXHHSJDWXJJL-UHFFFAOYSA-N |
|---|
| XLogP | 7.95 |
|---|
| TPSA | 32.67 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 656.02 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride 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 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride (CID 129185904) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc(-c2cn(C3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
The InChIKey is HYJXHHSJDWXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O.2ClH/c33-30-4-2-1-3-25(30)21-39-17-15-38(16-18-39)20-23-5-10-31-28(19-23)29(22-40(31)26-11-13-37-14-12-26)24-6-8-27(9-7-24)41-32(34,35)36;;/h1-10,19,22,26,37H,11-18,20-21H2;2*1H.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride has a molecular weight of 656.02 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole;dihydrochloride is sourced from PubChem (CID 129185904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).