About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576032) has the molecular formula C28H36F2N4O5
and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one |
|---|
| PubChem CID | 58576032 |
|---|
| Molecular Formula | C28H36F2N4O5 |
|---|
| Molecular Weight | 546.62 g/mol |
|---|
| Exact Mass | 546.27 |
|---|
| IUPAC Name | 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one |
|---|
| SMILES | CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C28H36F2N4O5/c1-20(2)19-38-27-18-23(4-6-26(27)34(36)37)39-22-7-11-33(12-8-22)28(35)9-10-31-13-15-32(16-14-31)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22H,7-16,19H2,1-2H3 |
|---|
| InChIKey | WNRAKABQLDUURF-UHFFFAOYSA-N |
|---|
| XLogP | 4.49 |
|---|
| TPSA | 88.39 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 546.62 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-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 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 58576032) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is WNRAKABQLDUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O5/c1-20(2)19-38-27-18-23(4-6-26(27)34(36)37)39-22-7-11-33(12-8-22)28(35)9-10-31-13-15-32(16-14-31)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22H,7-16,19H2,1-2H3.
What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 546.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).