About N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366871) has the molecular formula C26H28F3N7O2
and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 58366871 |
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| Molecular Formula | C26H28F3N7O2 |
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| Molecular Weight | 527.55 g/mol |
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| Exact Mass | 527.23 |
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| IUPAC Name | N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| SMILES | COc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1 |
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| InChI | InChI=1S/C26H28F3N7O2/c1-15-7-8-17(10-23(15)36-14-22(32-33-36)20-12-30-35(5)16(20)2)25(37)31-21-11-19(26(27,28)29)9-18(13-34(3)4)24(21)38-6/h7-12,14H,13H2,1-6H3,(H,31,37) |
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| InChIKey | XOASDQFPMGAAHJ-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 90.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.55 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366871) is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is XOASDQFPMGAAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-15-7-8-17(10-23(15)36-14-22(32-33-36)20-12-30-35(5)16(20)2)25(37)31-21-11-19(26(27,28)29)9-18(13-34(3)4)24(21)38-6/h7-12,14H,13H2,1-6H3,(H,31,37).
What are the key properties of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 527.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).