About N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366417) has the molecular formula C26H28ClF3N8O
and a molecular weight of 561.01 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 58366417 |
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| Molecular Formula | C26H28ClF3N8O |
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| Molecular Weight | 561.01 g/mol |
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| Exact Mass | 560.20 |
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| IUPAC Name | N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)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)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
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| InChI | InChI=1S/C26H28ClF3N8O/c1-15-6-7-17(10-23(15)38-14-22(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)21(12-18)31-8-9-36(3)4/h6-7,10-14,31H,8-9H2,1-5H3,(H,33,39) |
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| InChIKey | PFBLFLNNMBLFDM-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 92.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.01 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366417) is N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is PFBLFLNNMBLFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N8O/c1-15-6-7-17(10-23(15)38-14-22(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)21(12-18)31-8-9-36(3)4/h6-7,10-14,31H,8-9H2,1-5H3,(H,33,39).
What are the key properties of N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 561.01 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).