About N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366550) has the molecular formula C26H29F3N8O2
and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 58366550 |
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| Molecular Formula | C26H29F3N8O2 |
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| Molecular Weight | 542.57 g/mol |
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| Exact Mass | 542.24 |
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| IUPAC Name | N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
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| InChI | InChI=1S/C26H29F3N8O2/c1-16-6-7-18(10-24(16)37-15-23(33-34-37)22-14-31-36(5)17(22)2)25(38)32-20-11-19(30-8-9-35(3)4)12-21(13-20)39-26(27,28)29/h6-7,10-15,30H,8-9H2,1-5H3,(H,32,38) |
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| InChIKey | UKHQBVKYFNLOHB-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 102.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 542.57 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366550) is N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is UKHQBVKYFNLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-16-6-7-18(10-24(16)37-15-23(33-34-37)22-14-31-36(5)17(22)2)25(38)32-20-11-19(30-8-9-35(3)4)12-21(13-20)39-26(27,28)29/h6-7,10-15,30H,8-9H2,1-5H3,(H,32,38).
What are the key properties of N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 542.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).