About 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid
4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid (PubChem CID 19689808) has the molecular formula C32H31F4N3O6
and a molecular weight of 629.61 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid.
Molecular Properties
| Compound Name | 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid |
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| PubChem CID | 19689808 |
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| Molecular Formula | C32H31F4N3O6 |
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| Molecular Weight | 629.61 g/mol |
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| Exact Mass | 629.21 |
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| IUPAC Name | 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid |
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| SMILES | Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C28H27F4N3O2.C4H4O4/c29-23-8-4-19(5-9-23)26(36)20-12-14-34(15-13-20)16-17-35(27(37)21-6-10-24(33)11-7-21)25-3-1-2-22(18-25)28(30,31)32;5-3(6)1-2-4(7)8/h1-11,18,20H,12-17,33H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | RNMRDFULPGUKSX-WLHGVMLRSA-N |
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| XLogP | 5.38 |
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| TPSA | 141.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.61 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid (CID 19689808) is 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid is Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The InChIKey is RNMRDFULPGUKSX-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H27F4N3O2.C4H4O4/c29-23-8-4-19(5-9-23)26(36)20-12-14-34(15-13-20)16-17-35(27(37)21-6-10-24(33)11-7-21)25-3-1-2-22(18-25)28(30,31)32;5-3(6)1-2-4(7)8/h1-11,18,20H,12-17,33H2;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-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid has a molecular weight of 629.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19689808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).