About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25171630) has the molecular formula C29H29F3N8O
and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 25171630 |
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| Molecular Formula | C29H29F3N8O |
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| Molecular Weight | 562.60 g/mol |
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| Exact Mass | 562.24 |
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| IUPAC Name | 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | C#CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C29H29F3N8O/c1-5-8-38-9-11-39(12-10-38)24-15-22(29(30,31)32)14-23(16-24)34-28(41)21-7-6-19(2)27(13-21)40-18-26(35-36-40)25-17-33-37(4)20(25)3/h1,6-7,13-18H,8-12H2,2-4H3,(H,34,41) |
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| InChIKey | AVAAAEKNWQWFMH-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.60 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25171630) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is C#CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AVAAAEKNWQWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-5-8-38-9-11-39(12-10-38)24-15-22(29(30,31)32)14-23(16-24)34-28(41)21-7-6-19(2)27(13-21)40-18-26(35-36-40)25-17-33-37(4)20(25)3/h1,6-7,13-18H,8-12H2,2-4H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-prop-2-ynylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25171630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).