About [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone (PubChem CID 166154780) has the molecular formula C26H28F3N5O4
and a molecular weight of 531.54 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone.
Molecular Properties
| Compound Name | [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone |
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| PubChem CID | 166154780 |
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| Molecular Formula | C26H28F3N5O4 |
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| Molecular Weight | 531.54 g/mol |
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| Exact Mass | 531.21 |
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| IUPAC Name | [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone |
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| SMILES | CN(C)CCCN1CCN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C26H28F3N5O4/c1-31(2)12-5-13-32-14-16-33(17-15-32)25(35)22-23(20-6-3-4-7-21(20)34(36)37)38-24(30-22)18-8-10-19(11-9-18)26(27,28)29/h3-4,6-11H,5,12-17H2,1-2H3 |
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| InChIKey | JRWJFYZJSXXCHM-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.54 |
| LogP ≤ 5 | 4.65 |
| 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 [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone (CID 166154780) is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone is CN(C)CCCN1CCN(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is JRWJFYZJSXXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-31(2)12-5-13-32-14-16-33(17-15-32)25(35)22-23(20-6-3-4-7-21(20)34(36)37)38-24(30-22)18-8-10-19(11-9-18)26(27,28)29/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone?
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 531.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 166154780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).