About [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
[2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129193574) has the molecular formula C33H36F6N4O2
and a molecular weight of 634.67 g/mol. Its IUPAC name is [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
Molecular Properties
| Compound Name | [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
|---|
| PubChem CID | 129193574 |
|---|
| Molecular Formula | C33H36F6N4O2 |
|---|
| Molecular Weight | 634.67 g/mol |
|---|
| Exact Mass | 634.27 |
|---|
| IUPAC Name | [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine |
|---|
| SMILES | CCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)ccc21 |
|---|
| InChI | InChI=1S/C33H36F6N4O2/c1-2-3-11-43-22-30(28-9-8-27(18-25(28)19-40)45-33(37,38)39)29-17-24(7-10-31(29)43)21-42-14-12-41(13-15-42)20-23-5-4-6-26(16-23)44-32(34,35)36/h4-10,16-18,22H,2-3,11-15,19-21,40H2,1H3 |
|---|
| InChIKey | SJKGTTRGRRMQQB-UHFFFAOYSA-N |
|---|
| XLogP | 7.68 |
|---|
| TPSA | 55.89 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 634.67 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine 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 [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129193574) is [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is SJKGTTRGRRMQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N4O2/c1-2-3-11-43-22-30(28-9-8-27(18-25(28)19-40)45-33(37,38)39)29-17-24(7-10-31(29)43)21-42-14-12-41(13-15-42)20-23-5-4-6-26(16-23)44-32(34,35)36/h4-10,16-18,22H,2-3,11-15,19-21,40H2,1H3.
What are the key properties of [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 634.67 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-butyl-5-[[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).