About 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 90827875) has the molecular formula C29H24F3N3O2
and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
Molecular Properties
| Compound Name | 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide |
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| PubChem CID | 90827875 |
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| Molecular Formula | C29H24F3N3O2 |
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| Molecular Weight | 503.52 g/mol |
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| Exact Mass | 503.18 |
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| IUPAC Name | 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide |
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| SMILES | CN(C)c1ccc(C(=CC=CC(=O)Nc2cccc3c(=O)[nH]ccc23)c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C29H24F3N3O2/c1-35(2)22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-4-8-27(36)34-26-7-3-6-25-24(26)17-18-33-28(25)37/h3-18H,1-2H3,(H,33,37)(H,34,36) |
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| InChIKey | RLHUMDVXAYWGBW-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 65.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.52 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 90827875) is 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CN(C)c1ccc(C(=CC=CC(=O)Nc2cccc3c(=O)[nH]ccc23)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is RLHUMDVXAYWGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c1-35(2)22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-4-8-27(36)34-26-7-3-6-25-24(26)17-18-33-28(25)37/h3-18H,1-2H3,(H,33,37)(H,34,36).
What are the key properties of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 503.52 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90827875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).