About N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid
N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid (PubChem CID 51354849) has the molecular formula C27H33F2N3O6
and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid.
Molecular Properties
| Compound Name | N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid |
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| PubChem CID | 51354849 |
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| Molecular Formula | C27H33F2N3O6 |
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| Molecular Weight | 533.57 g/mol |
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| Exact Mass | 533.23 |
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| IUPAC Name | N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid |
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| SMILES | O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C25H31F2N3O2.C2H2O4/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27;3-1(4)2(5)6/h1-10H,11-20H2,(H,28,31);(H,3,4)(H,5,6)/b4-3+; |
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| InChIKey | GZTUKCJDHJEUHR-BJILWQEISA-N |
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| XLogP | 2.81 |
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| TPSA | 119.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.57 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The IUPAC name of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid (CID 51354849) is N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid.
What is the SMILES notation for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The canonical SMILES for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid is O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The InChIKey is GZTUKCJDHJEUHR-BJILWQEISA-N. The full InChI is InChI=1S/C25H31F2N3O2.C2H2O4/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27;3-1(4)2(5)6/h1-10H,11-20H2,(H,28,31);(H,3,4)(H,5,6)/b4-3+;.
What are the key properties of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid has a molecular weight of 533.57 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-(2-fluoroethyl)benzamide;oxalic acid is sourced from PubChem (CID 51354849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).