About N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 58118305) has the molecular formula C28H35F3N4O4
and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
Molecular Properties
| Compound Name | N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide |
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| PubChem CID | 58118305 |
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| Molecular Formula | C28H35F3N4O4 |
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| Molecular Weight | 548.61 g/mol |
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| Exact Mass | 548.26 |
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| IUPAC Name | N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide |
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| SMILES | Cc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1 |
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| InChI | InChI=1S/C28H35F3N4O4/c1-19-2-7-23(8-3-19)34-14-12-20(13-15-34)17-32-27(36)18-39-24-9-4-21(5-10-24)33-22-6-11-26(35(37)38)25(16-22)28(29,30)31/h2-3,6-8,11,16,20-21,24,33H,4-5,9-10,12-15,17-18H2,1H3,(H,32,36) |
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| InChIKey | JHRQVAXKBSIWCD-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 96.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.61 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The IUPAC name of N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 58118305) is N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The canonical SMILES for N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is Cc1ccc(N2CCC(CNC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The InChIKey is JHRQVAXKBSIWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-19-2-7-23(8-3-19)34-14-12-20(13-15-34)17-32-27(36)18-39-24-9-4-21(5-10-24)33-22-6-11-26(35(37)38)25(16-22)28(29,30)31/h2-3,6-8,11,16,20-21,24,33H,4-5,9-10,12-15,17-18H2,1H3,(H,32,36).
What are the key properties of N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 548.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 58118305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).