About 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 59799363) has the molecular formula C28H37F3N4O
and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
Molecular Properties
| Compound Name | 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one |
|---|
| PubChem CID | 59799363 |
|---|
| Molecular Formula | C28H37F3N4O |
|---|
| Molecular Weight | 502.63 g/mol |
|---|
| Exact Mass | 502.29 |
|---|
| IUPAC Name | 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one |
|---|
| SMILES | CN(C)Cc1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2 |
|---|
| InChI | InChI=1S/C28H37F3N4O/c1-32(2)19-22-10-11-23-20-35(21-24(23)17-22)27(36)9-4-3-5-12-33-13-15-34(16-14-33)26-8-6-7-25(18-26)28(29,30)31/h6-8,10-11,17-18H,3-5,9,12-16,19-21H2,1-2H3 |
|---|
| InChIKey | HDHQFPUXHFPNEE-UHFFFAOYSA-N |
|---|
| XLogP | 4.99 |
|---|
| TPSA | 30.03 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.63 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one 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 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 59799363) is 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is CN(C)Cc1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is HDHQFPUXHFPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O/c1-32(2)19-22-10-11-23-20-35(21-24(23)17-22)27(36)9-4-3-5-12-33-13-15-34(16-14-33)26-8-6-7-25(18-26)28(29,30)31/h6-8,10-11,17-18H,3-5,9,12-16,19-21H2,1-2H3.
What are the key properties of 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 502.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 59799363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).