About (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
(4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 174606562) has the molecular formula C28H22F4N4O4
and a molecular weight of 554.50 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate |
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| PubChem CID | 174606562 |
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| Molecular Formula | C28H22F4N4O4 |
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| Molecular Weight | 554.50 g/mol |
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| Exact Mass | 554.16 |
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| IUPAC Name | (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate |
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| SMILES | O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cn(-c3cccc(F)c3)cn2)C1 |
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| InChI | InChI=1S/C28H22F4N4O4/c29-22-2-1-3-24(13-22)35-16-26(33-17-35)20-12-19(18-4-6-21(7-5-18)28(30,31)32)14-34(15-20)27(37)40-25-10-8-23(9-11-25)36(38)39/h1-11,13,16-17,19-20H,12,14-15H2 |
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| InChIKey | SNMVDSUVTBZGLH-UHFFFAOYSA-N |
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| XLogP | 6.71 |
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| TPSA | 90.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 554.50 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 174606562) is (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cn(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is SNMVDSUVTBZGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O4/c29-22-2-1-3-24(13-22)35-16-26(33-17-35)20-12-19(18-4-6-21(7-5-18)28(30,31)32)14-34(15-20)27(37)40-25-10-8-23(9-11-25)36(38)39/h1-11,13,16-17,19-20H,12,14-15H2.
What are the key properties of (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
(4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 554.50 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 174606562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).