About 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone (PubChem CID 88983850) has the molecular formula C31H35F3N4O4
and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone |
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| PubChem CID | 88983850 |
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| Molecular Formula | C31H35F3N4O4 |
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| Molecular Weight | 584.64 g/mol |
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| Exact Mass | 584.26 |
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| IUPAC Name | 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone |
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| SMILES | O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(-c3ccccc3)cc2)CC1 |
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| InChI | InChI=1S/C31H35F3N4O4/c32-31(33,34)28-20-25(10-15-29(28)38(40)41)35-24-8-13-27(14-9-24)42-21-30(39)37-18-16-36(17-19-37)26-11-6-23(7-12-26)22-4-2-1-3-5-22/h1-7,10-12,15,20,24,27,35,40-41H,8-9,13-14,16-19,21H2 |
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| InChIKey | LEDPOXZGHSZLBL-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 88.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.64 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone (CID 88983850) is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone?
The InChIKey is LEDPOXZGHSZLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c32-31(33,34)28-20-25(10-15-29(28)38(40)41)35-24-8-13-27(14-9-24)42-21-30(39)37-18-16-36(17-19-37)26-11-6-23(7-12-26)22-4-2-1-3-5-22/h1-7,10-12,15,20,24,27,35,40-41H,8-9,13-14,16-19,21H2.
What are the key properties of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone?
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone has a molecular weight of 584.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 88983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).