About N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide (PubChem CID 166353514) has the molecular formula C28H28BrClFN3O4
and a molecular weight of 604.90 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide.
Molecular Properties
| Compound Name | N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide |
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| PubChem CID | 166353514 |
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| Molecular Formula | C28H28BrClFN3O4 |
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| Molecular Weight | 604.90 g/mol |
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| Exact Mass | 603.09 |
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| IUPAC Name | N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide |
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| SMILES | CN(Cc1ccccc1Oc1ccc(Br)cc1F)C(=O)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C28H28BrClFN3O4/c1-32(19-20-4-2-3-5-25(20)38-26-11-6-21(29)18-24(26)31)27(35)28(36)34-14-12-33(13-15-34)16-17-37-23-9-7-22(30)8-10-23/h2-11,18H,12-17,19H2,1H3 |
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| InChIKey | VWUXNOSLMLZBDC-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 62.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.90 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide (CID 166353514) is N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide is CN(Cc1ccccc1Oc1ccc(Br)cc1F)C(=O)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide?
The InChIKey is VWUXNOSLMLZBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClFN3O4/c1-32(19-20-4-2-3-5-25(20)38-26-11-6-21(29)18-24(26)31)27(35)28(36)34-14-12-33(13-15-34)16-17-37-23-9-7-22(30)8-10-23/h2-11,18H,12-17,19H2,1H3.
What are the key properties of N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide?
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide has a molecular weight of 604.90 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 166353514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).