About N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366406) has the molecular formula C26H28F3N7O
and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 58366406 |
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| Molecular Formula | C26H28F3N7O |
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| Molecular Weight | 511.55 g/mol |
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| Exact Mass | 511.23 |
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| IUPAC Name | N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
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| InChI | InChI=1S/C26H28F3N7O/c1-16-6-7-19(12-24(16)36-15-23(32-33-36)22-14-30-35(5)17(22)2)25(37)31-21-11-18(8-9-34(3)4)10-20(13-21)26(27,28)29/h6-7,10-15H,8-9H2,1-5H3,(H,31,37) |
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| InChIKey | VAFBQUIINUZPDL-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 80.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.55 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366406) is N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is VAFBQUIINUZPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-16-6-7-19(12-24(16)36-15-23(32-33-36)22-14-30-35(5)17(22)2)25(37)31-21-11-18(8-9-34(3)4)10-20(13-21)26(27,28)29/h6-7,10-15H,8-9H2,1-5H3,(H,31,37).
What are the key properties of N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 511.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).