About 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid
3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid (PubChem CID 24843577) has the molecular formula C32H42FN3O14
and a molecular weight of 711.69 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid.
Molecular Properties
| Compound Name | 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid |
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| PubChem CID | 24843577 |
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| Molecular Formula | C32H42FN3O14 |
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| Molecular Weight | 711.69 g/mol |
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| Exact Mass | 711.27 |
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| IUPAC Name | 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid |
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| SMILES | CCN(CC)C(CN1CCN(CC(C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O |
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| InChI | InChI=1S/C26H36FN3O2.3C2H2O4/c1-4-30(5-2)25(21-6-10-23(27)11-7-21)19-29-16-14-28(15-17-29)18-20(3)26(32)22-8-12-24(31)13-9-22;3*3-1(4)2(5)6/h6-13,20,25,31H,4-5,14-19H2,1-3H3;3*(H,3,4)(H,5,6) |
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| InChIKey | CVJHJBZXBBAHMY-UHFFFAOYSA-N |
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| XLogP | 1.52 |
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| TPSA | 270.82 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 711.69 |
| LogP ≤ 5 | 1.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 11 |
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 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid?
The IUPAC name of 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid (CID 24843577) is 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid.
What is the SMILES notation for 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid?
The canonical SMILES for 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid is CCN(CC)C(CN1CCN(CC(C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid?
The InChIKey is CVJHJBZXBBAHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2.3C2H2O4/c1-4-30(5-2)25(21-6-10-23(27)11-7-21)19-29-16-14-28(15-17-29)18-20(3)26(32)22-8-12-24(31)13-9-22;3*3-1(4)2(5)6/h6-13,20,25,31H,4-5,14-19H2,1-3H3;3*(H,3,4)(H,5,6).
What are the key properties of 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid?
3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid has a molecular weight of 711.69 g/mol, XLogP of 1.52, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one;oxalic acid is sourced from PubChem (CID 24843577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).