About [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 166154767) has the molecular formula C28H30F3N5O4
and a molecular weight of 557.57 g/mol. Its IUPAC name is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 166154767 |
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| Molecular Formula | C28H30F3N5O4 |
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| Molecular Weight | 557.57 g/mol |
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| Exact Mass | 557.22 |
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| IUPAC Name | [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone |
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| SMILES | O=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCN(CCN2CCCCC2)CC1 |
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| InChI | InChI=1S/C28H30F3N5O4/c29-28(30,31)21-10-8-20(9-11-21)26-32-24(25(40-26)22-6-2-3-7-23(22)36(38)39)27(37)35-18-16-34(17-19-35)15-14-33-12-4-1-5-13-33/h2-3,6-11H,1,4-5,12-19H2 |
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| InChIKey | VXYGJNHXIKVIKA-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 95.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.57 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone (CID 166154767) is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCN(CCN2CCCCC2)CC1.
What is the InChIKey of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is VXYGJNHXIKVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c29-28(30,31)21-10-8-20(9-11-21)26-32-24(25(40-26)22-6-2-3-7-23(22)36(38)39)27(37)35-18-16-34(17-19-35)15-14-33-12-4-1-5-13-33/h2-3,6-11H,1,4-5,12-19H2.
What are the key properties of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone?
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 557.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166154767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).