About [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 166154788) has the molecular formula C27H28F3N5O4
and a molecular weight of 543.55 g/mol. Its IUPAC name is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 166154788 |
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| Molecular Formula | C27H28F3N5O4 |
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| Molecular Weight | 543.55 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-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(CCN2CCCC2)CC1 |
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| InChI | InChI=1S/C27H28F3N5O4/c28-27(29,30)20-9-7-19(8-10-20)25-31-23(24(39-25)21-5-1-2-6-22(21)35(37)38)26(36)34-17-15-33(16-18-34)14-13-32-11-3-4-12-32/h1-2,5-10H,3-4,11-18H2 |
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| InChIKey | MCGABBJYVVCBRR-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.55 |
| LogP ≤ 5 | 4.79 |
| 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-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 166154788) is [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-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-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-])N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is MCGABBJYVVCBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c28-27(29,30)20-9-7-19(8-10-20)25-31-23(24(39-25)21-5-1-2-6-22(21)35(37)38)26(36)34-17-15-33(16-18-34)14-13-32-11-3-4-12-32/h1-2,5-10H,3-4,11-18H2.
What are the key properties of [5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 543.55 g/mol, XLogP of 4.79, 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-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166154788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).