About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride (PubChem CID 87327042) has the molecular formula C24H25ClF5N3O2
and a molecular weight of 517.93 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride.
Molecular Properties
| Compound Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride |
|---|
| PubChem CID | 87327042 |
|---|
| Molecular Formula | C24H25ClF5N3O2 |
|---|
| Molecular Weight | 517.93 g/mol |
|---|
| Exact Mass | 517.16 |
|---|
| IUPAC Name | [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride |
|---|
| SMILES | Cl.NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCOC(F)(F)F)c4cccc(F)c34)CC2)c1 |
|---|
| InChI | InChI=1S/C24H24F5N3O2.ClH/c25-19-5-4-15(13-30)12-17(19)16-6-8-31(9-7-16)23(33)18-14-32(10-11-34-24(27,28)29)21-3-1-2-20(26)22(18)21;/h1-5,12,14,16H,6-11,13,30H2;1H |
|---|
| InChIKey | IRFJYYVPWQSFDO-UHFFFAOYSA-N |
|---|
| XLogP | 5.36 |
|---|
| TPSA | 60.49 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.93 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride 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-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride (CID 87327042) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride is Cl.NCc1ccc(F)c(C2CCN(C(=O)c3cn(CCOC(F)(F)F)c4cccc(F)c34)CC2)c1.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
The InChIKey is IRFJYYVPWQSFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N3O2.ClH/c25-19-5-4-15(13-30)12-17(19)16-6-8-31(9-7-16)23(33)18-14-32(10-11-34-24(27,28)29)21-3-1-2-20(26)22(18)21;/h1-5,12,14,16H,6-11,13,30H2;1H.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride has a molecular weight of 517.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 87327042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).