About methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate
methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate (PubChem CID 58428811) has the molecular formula C30H26F3N3O5
and a molecular weight of 565.55 g/mol. Its IUPAC name is methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate |
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| PubChem CID | 58428811 |
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| Molecular Formula | C30H26F3N3O5 |
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| Molecular Weight | 565.55 g/mol |
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| Exact Mass | 565.18 |
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| IUPAC Name | methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate |
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| SMILES | COC(=O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1 |
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| InChI | InChI=1S/C30H26F3N3O5/c1-39-28(38)22-8-10-23(11-9-22)40-25-12-7-19(18-34-25)17-24(37)26-27(30(31,32)33)35-29(41-26)36-15-13-21(14-16-36)20-5-3-2-4-6-20/h2-12,18,21H,13-17H2,1H3 |
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| InChIKey | RMHZUEMQGUJFIR-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 94.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.55 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate (CID 58428811) is methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate is COC(=O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate?
The InChIKey is RMHZUEMQGUJFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O5/c1-39-28(38)22-8-10-23(11-9-22)40-25-12-7-19(18-34-25)17-24(37)26-27(30(31,32)33)35-29(41-26)36-15-13-21(14-16-36)20-5-3-2-4-6-20/h2-12,18,21H,13-17H2,1H3.
What are the key properties of methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate?
methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate has a molecular weight of 565.55 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58428811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).