About [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 21077143) has the molecular formula C29H26F6N4O
and a molecular weight of 560.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone |
|---|
| PubChem CID | 21077143 |
|---|
| Molecular Formula | C29H26F6N4O |
|---|
| Molecular Weight | 560.54 g/mol |
|---|
| Exact Mass | 560.20 |
|---|
| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone |
|---|
| SMILES | Cn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc4ccccc4c3)C2)cn1 |
|---|
| InChI | InChI=1S/C29H26F6N4O/c1-37-16-20(15-36-37)17-38-8-9-39(26(18-38)11-19-6-7-21-4-2-3-5-22(21)10-19)27(40)23-12-24(28(30,31)32)14-25(13-23)29(33,34)35/h2-7,10,12-16,26H,8-9,11,17-18H2,1H3 |
|---|
| InChIKey | RYSQMQFWELFSAU-UHFFFAOYSA-N |
|---|
| XLogP | 6.18 |
|---|
| TPSA | 41.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.54 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone 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 [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (CID 21077143) is [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc4ccccc4c3)C2)cn1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is RYSQMQFWELFSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O/c1-37-16-20(15-36-37)17-38-8-9-39(26(18-38)11-19-6-7-21-4-2-3-5-22(21)10-19)27(40)23-12-24(28(30,31)32)14-25(13-23)29(33,34)35/h2-7,10,12-16,26H,8-9,11,17-18H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 560.54 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 21077143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).