About 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 74766775) has the molecular formula C28H29F4N5O4
and a molecular weight of 575.56 g/mol. Its IUPAC name is 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
Molecular Properties
| Compound Name | 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone |
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| PubChem CID | 74766775 |
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| Molecular Formula | C28H29F4N5O4 |
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| Molecular Weight | 575.56 g/mol |
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| Exact Mass | 575.22 |
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| IUPAC Name | 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone |
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| SMILES | O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(F)ccc3n2)CC1 |
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| InChI | InChI=1S/C28H29F4N5O4/c29-19-2-8-24-18(15-19)1-10-26(34-24)35-11-13-36(14-12-35)27(38)17-41-22-6-3-20(4-7-22)33-21-5-9-25(37(39)40)23(16-21)28(30,31)32/h1-2,5,8-10,15-16,20,22,33H,3-4,6-7,11-14,17H2 |
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| InChIKey | KTWIQGTYSXEUAG-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 100.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.56 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 74766775) is 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(F)ccc3n2)CC1.
What is the InChIKey of 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is KTWIQGTYSXEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O4/c29-19-2-8-24-18(15-19)1-10-26(34-24)35-11-13-36(14-12-35)27(38)17-41-22-6-3-20(4-7-22)33-21-5-9-25(37(39)40)23(16-21)28(30,31)32/h1-2,5,8-10,15-16,20,22,33H,3-4,6-7,11-14,17H2.
What are the key properties of 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 575.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 74766775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).