About 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 141321732) has the molecular formula C32H31F3N4O5
and a molecular weight of 608.62 g/mol. Its IUPAC name is 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid |
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| PubChem CID | 141321732 |
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| Molecular Formula | C32H31F3N4O5 |
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| Molecular Weight | 608.62 g/mol |
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| Exact Mass | 608.22 |
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| IUPAC Name | 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid |
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| SMILES | CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)[nH]c(=O)n2)cc1)(Oc1ccc(C(F)(F)F)cc1)C(=O)O |
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| InChI | InChI=1S/C32H31F3N4O5/c1-31(29(40)41,44-26-13-9-24(10-14-26)32(33,34)35)20-22-7-11-25(12-8-22)43-28-19-27(36-30(42)37-28)39-17-15-38(16-18-39)21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,40,41)(H,36,37,42) |
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| InChIKey | LOHXTOBEWQSGKG-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 107.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.62 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (CID 141321732) is 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)[nH]c(=O)n2)cc1)(Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is LOHXTOBEWQSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c1-31(29(40)41,44-26-13-9-24(10-14-26)32(33,34)35)20-22-7-11-25(12-8-22)43-28-19-27(36-30(42)37-28)39-17-15-38(16-18-39)21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,40,41)(H,36,37,42).
What are the key properties of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 608.62 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 141321732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).