About (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
(E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734361) has the molecular formula C21H18BrF3N2O3
and a molecular weight of 483.28 g/mol. Its IUPAC name is (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| PubChem CID | 176734361 |
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| Molecular Formula | C21H18BrF3N2O3 |
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| Molecular Weight | 483.28 g/mol |
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| Exact Mass | 482.05 |
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| IUPAC Name | (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1Cc2ccc(Br)cc2C(O)C1 |
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| InChI | InChI=1S/C21H18BrF3N2O3/c22-16-7-4-14-11-27(12-18(28)17(14)9-16)20(30)10-26-19(29)8-3-13-1-5-15(6-2-13)21(23,24)25/h1-9,18,28H,10-12H2,(H,26,29)/b8-3+ |
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| InChIKey | AHBQXMJHBBUBGE-FPYGCLRLSA-N |
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| XLogP | 3.67 |
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| TPSA | 69.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.28 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734361) is (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1Cc2ccc(Br)cc2C(O)C1.
What is the InChIKey of (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AHBQXMJHBBUBGE-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18BrF3N2O3/c22-16-7-4-14-11-27(12-18(28)17(14)9-16)20(30)10-26-19(29)8-3-13-1-5-15(6-2-13)21(23,24)25/h1-9,18,28H,10-12H2,(H,26,29)/b8-3+.
What are the key properties of (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 483.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(6-bromo-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).