About N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25170397) has the molecular formula C28H32F3N7O
and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 25170397 |
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| Molecular Formula | C28H32F3N7O |
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| Molecular Weight | 539.61 g/mol |
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| Exact Mass | 539.26 |
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| IUPAC Name | N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(CNC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
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| InChI | InChI=1S/C28H32F3N7O/c1-16-8-9-19(11-25(16)38-15-24(35-36-38)22-14-33-37(7)18(22)3)26(39)34-21-10-20(13-32-27(4,5)6)17(2)23(12-21)28(29,30)31/h8-12,14-15,32H,13H2,1-7H3,(H,34,39) |
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| InChIKey | KPVGBWOKYIWANT-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 89.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 539.61 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25170397) is N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CNC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is KPVGBWOKYIWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-16-8-9-19(11-25(16)38-15-24(35-36-38)22-14-33-37(7)18(22)3)26(39)34-21-10-20(13-32-27(4,5)6)17(2)23(12-21)28(29,30)31/h8-12,14-15,32H,13H2,1-7H3,(H,34,39).
What are the key properties of N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 539.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(tert-butylamino)methyl]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).