About 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58431727) has the molecular formula C28H23ClF3N3O3
and a molecular weight of 541.96 g/mol. Its IUPAC name is 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
Molecular Properties
| Compound Name | 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| PubChem CID | 58431727 |
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| Molecular Formula | C28H23ClF3N3O3 |
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| Molecular Weight | 541.96 g/mol |
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| Exact Mass | 541.14 |
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| IUPAC Name | 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| SMILES | O=C(Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F |
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| InChI | InChI=1S/C28H23ClF3N3O3/c29-21-9-7-20(8-10-21)27(37)12-14-35(15-13-27)23-11-6-18(17-33-23)16-22(36)24-25(28(30,31)32)34-26(38-24)19-4-2-1-3-5-19/h1-11,17,37H,12-16H2 |
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| InChIKey | OMAKYIMAIVDPSW-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 79.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.96 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58431727) is 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is OMAKYIMAIVDPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O3/c29-21-9-7-20(8-10-21)27(37)12-14-35(15-13-27)23-11-6-18(17-33-23)16-22(36)24-25(28(30,31)32)34-26(38-24)19-4-2-1-3-5-19/h1-11,17,37H,12-16H2.
What are the key properties of 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 541.96 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58431727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).