About 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid
4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid (PubChem CID 19690068) has the molecular formula C32H34FN3O7
and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid.
Molecular Properties
| Compound Name | 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid |
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| PubChem CID | 19690068 |
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| Molecular Formula | C32H34FN3O7 |
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| Molecular Weight | 591.64 g/mol |
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| Exact Mass | 591.24 |
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| IUPAC Name | 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid |
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| SMILES | COc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(N)cc2)cc1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C28H30FN3O3.C4H4O4/c1-35-26-12-10-25(11-13-26)32(28(34)22-4-8-24(30)9-5-22)19-18-31-16-14-21(15-17-31)27(33)20-2-6-23(29)7-3-20;5-3(6)1-2-4(7)8/h2-13,21H,14-19,30H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | DZAIDNOEBNYWCQ-WLHGVMLRSA-N |
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| XLogP | 4.37 |
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| TPSA | 150.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 591.64 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid (CID 19690068) is 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid is COc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(N)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid?
The InChIKey is DZAIDNOEBNYWCQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H30FN3O3.C4H4O4/c1-35-26-12-10-25(11-13-26)32(28(34)22-4-8-24(30)9-5-22)19-18-31-16-14-21(15-17-31)27(33)20-2-6-23(29)7-3-20;5-3(6)1-2-4(7)8/h2-13,21H,14-19,30H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid?
4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid has a molecular weight of 591.64 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19690068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).