About 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366331) has the molecular formula C28H27F3N8O2
and a molecular weight of 564.57 g/mol. Its IUPAC name is 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 58366331 |
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| Molecular Formula | C28H27F3N8O2 |
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| Molecular Weight | 564.57 g/mol |
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| Exact Mass | 564.22 |
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| IUPAC Name | 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)cn1 |
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| InChI | InChI=1S/C28H27F3N8O2/c1-17-5-6-20(11-25(17)39-16-24(36-37-39)21-13-32-27(33-14-21)34-18(2)40)26(41)35-23-10-19(15-38-7-3-4-8-38)9-22(12-23)28(29,30)31/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,35,41)(H,32,33,34,40) |
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| InChIKey | NKNDLGKDRUCZJI-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 117.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.57 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366331) is 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)cn1.
What is the InChIKey of 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NKNDLGKDRUCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-17-5-6-20(11-25(17)39-16-24(36-37-39)21-13-32-27(33-14-21)34-18(2)40)26(41)35-23-10-19(15-38-7-3-4-8-38)9-22(12-23)28(29,30)31/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,35,41)(H,32,33,34,40).
What are the key properties of 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamidopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).