About 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 53465091) has the molecular formula C25H24F3N7O2
and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
Molecular Properties
| Compound Name | 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide |
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| PubChem CID | 53465091 |
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| Molecular Formula | C25H24F3N7O2 |
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| Molecular Weight | 511.51 g/mol |
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| Exact Mass | 511.19 |
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| IUPAC Name | 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide |
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| SMILES | COCCN(C)c1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccn4)ccc3C)nn2)c1 |
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| InChI | InChI=1S/C25H24F3N7O2/c1-16-4-5-17(24(36)31-23-12-19(6-7-30-23)25(26,27)28)11-22(16)35-15-21(32-33-35)18-10-20(14-29-13-18)34(2)8-9-37-3/h4-7,10-15H,8-9H2,1-3H3,(H,30,31,36) |
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| InChIKey | IDCOKADKSRJDFI-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 98.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 511.51 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 53465091) is 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCN(C)c1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccn4)ccc3C)nn2)c1.
What is the InChIKey of 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IDCOKADKSRJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-16-4-5-17(24(36)31-23-12-19(6-7-30-23)25(26,27)28)11-22(16)35-15-21(32-33-35)18-10-20(14-29-13-18)34(2)8-9-37-3/h4-7,10-15H,8-9H2,1-3H3,(H,30,31,36).
What are the key properties of 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 511.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-methoxyethyl(methyl)amino]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 53465091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).