About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366526) has the molecular formula C27H28ClF3N8O
and a molecular weight of 573.02 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 58366526 |
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| Molecular Formula | C27H28ClF3N8O |
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| Molecular Weight | 573.02 g/mol |
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| Exact Mass | 572.20 |
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| IUPAC Name | 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C |
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| InChI | InChI=1S/C27H28ClF3N8O/c1-17-22(14-32-37(17)3)24-16-39(35-34-24)25-12-19(4-5-23(25)28)26(40)33-21-11-18(10-20(13-21)27(29,30)31)15-38-8-6-36(2)7-9-38/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,33,40) |
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| InChIKey | CVWSURLNZSMDQZ-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 84.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.02 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366526) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CVWSURLNZSMDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O/c1-17-22(14-32-37(17)3)24-16-39(35-34-24)25-12-19(4-5-23(25)28)26(40)33-21-11-18(10-20(13-21)27(29,30)31)15-38-8-6-36(2)7-9-38/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,33,40).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 573.02 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).