About 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118006311) has the molecular formula C29H28ClF3N4O2
and a molecular weight of 557.02 g/mol. Its IUPAC name is 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone |
|---|
| PubChem CID | 118006311 |
|---|
| Molecular Formula | C29H28ClF3N4O2 |
|---|
| Molecular Weight | 557.02 g/mol |
|---|
| Exact Mass | 556.19 |
|---|
| IUPAC Name | 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone |
|---|
| SMILES | CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1 |
|---|
| InChI | InChI=1S/C29H28ClF3N4O2/c1-18(38)37-12-10-20(11-13-37)28(39,25-16-34-17-36(25)2)21-8-9-24-22(15-21)26(30)23(27(35-24)29(31,32)33)14-19-6-4-3-5-7-19/h3-9,15-17,20,39H,10-14H2,1-2H3 |
|---|
| InChIKey | PYVKJJUIPCJOPO-UHFFFAOYSA-N |
|---|
| XLogP | 5.73 |
|---|
| TPSA | 71.25 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.02 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone 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-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118006311) is 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.
What is the InChIKey of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is PYVKJJUIPCJOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2/c1-18(38)37-12-10-20(11-13-37)28(39,25-16-34-17-36(25)2)21-8-9-24-22(15-21)26(30)23(27(35-24)29(31,32)33)14-19-6-4-3-5-7-19/h3-9,15-17,20,39H,10-14H2,1-2H3.
What are the key properties of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 557.02 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).