About (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
(E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078110) has the molecular formula C27H29F3N2O6
and a molecular weight of 534.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one |
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| PubChem CID | 21078110 |
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| Molecular Formula | C27H29F3N2O6 |
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| Molecular Weight | 534.53 g/mol |
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| Exact Mass | 534.20 |
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| IUPAC Name | (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one |
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| SMILES | O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C23H25F3N2O2.C4H4O4/c24-23(25,26)19-5-7-20(8-6-19)30-14-13-27-11-9-17(10-12-27)15-28-16-18-3-1-2-4-21(18)22(28)29;5-3(6)1-2-4(7)8/h1-8,17H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | WNQLEGRWOASEKE-WLHGVMLRSA-N |
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| XLogP | 4.16 |
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| TPSA | 107.38 Ų |
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| H-Bond Donors | 2 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.53 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078110) is (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is WNQLEGRWOASEKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H25F3N2O2.C4H4O4/c24-23(25,26)19-5-7-20(8-6-19)30-14-13-27-11-9-17(10-12-27)15-28-16-18-3-1-2-4-21(18)22(28)29;5-3(6)1-2-4(7)8/h1-8,17H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
(E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 534.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).