About (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
(E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 139452070) has the molecular formula C28H23F3N4O4
and a molecular weight of 536.51 g/mol. Its IUPAC name is (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide |
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| PubChem CID | 139452070 |
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| Molecular Formula | C28H23F3N4O4 |
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| Molecular Weight | 536.51 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide |
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| SMILES | O=C(/C=C/c1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)cc(C(F)(F)F)c2o1 |
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| InChI | InChI=1S/C28H23F3N4O4/c29-28(30,31)23-14-20(24-5-4-19(16-33-24)27(37)35-8-10-38-11-9-35)12-21-13-22(39-26(21)23)17-34-25(36)6-3-18-2-1-7-32-15-18/h1-7,12-16H,8-11,17H2,(H,34,36)/b6-3+ |
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| InChIKey | DHDSXLUVTRNIFQ-ZZXKWVIFSA-N |
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| XLogP | 4.71 |
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| TPSA | 97.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.51 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 139452070) is (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)cc(C(F)(F)F)c2o1.
What is the InChIKey of (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DHDSXLUVTRNIFQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c29-28(30,31)23-14-20(24-5-4-19(16-33-24)27(37)35-8-10-38-11-9-35)12-21-13-22(39-26(21)23)17-34-25(36)6-3-18-2-1-7-32-15-18/h1-7,12-16H,8-11,17H2,(H,34,36)/b6-3+.
What are the key properties of (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 536.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 139452070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).