About 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone (PubChem CID 58367029) has the molecular formula C26H25F3N6OS
and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone |
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| PubChem CID | 58367029 |
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| Molecular Formula | C26H25F3N6OS |
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| Molecular Weight | 526.59 g/mol |
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| Exact Mass | 526.18 |
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| IUPAC Name | 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone |
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| SMILES | Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1 |
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| InChI | InChI=1S/C26H25F3N6OS/c1-17-3-4-18(9-23(17)35-15-22(31-32-35)25-14-30-16-37-25)10-24(36)19-11-20(26(27,28)29)13-21(12-19)34-7-5-33(2)6-8-34/h3-4,9,11-16H,5-8,10H2,1-2H3 |
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| InChIKey | GMEYITVCQVPOKF-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 67.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 526.59 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone (CID 58367029) is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone?
The InChIKey is GMEYITVCQVPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6OS/c1-17-3-4-18(9-23(17)35-15-22(31-32-35)25-14-30-16-37-25)10-24(36)19-11-20(26(27,28)29)13-21(12-19)34-7-5-33(2)6-8-34/h3-4,9,11-16H,5-8,10H2,1-2H3.
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone?
1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone has a molecular weight of 526.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58367029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).