About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 15945872) has the molecular formula C26H20F3N7OS
and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 15945872 |
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| Molecular Formula | C26H20F3N7OS |
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| Molecular Weight | 535.56 g/mol |
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| Exact Mass | 535.14 |
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| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5nccs5)n4)c3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C26H20F3N7OS/c1-15-3-4-17(9-22(15)35-25-31-6-5-21(34-25)24-30-7-8-38-24)23(37)33-19-10-18(26(27,28)29)11-20(12-19)36-13-16(2)32-14-36/h3-14H,1-2H3,(H,33,37)(H,31,34,35) |
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| InChIKey | GHYHWLUICSCLMX-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 97.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.56 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide (CID 15945872) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5nccs5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GHYHWLUICSCLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7OS/c1-15-3-4-17(9-22(15)35-25-31-6-5-21(34-25)24-30-7-8-38-24)23(37)33-19-10-18(26(27,28)29)11-20(12-19)36-13-16(2)32-14-36/h3-14H,1-2H3,(H,33,37)(H,31,34,35).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 535.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 15945872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).