About 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 58118215) has the molecular formula C33H38F3N3O3
and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| PubChem CID | 58118215 |
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| Molecular Formula | C33H38F3N3O3 |
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| Molecular Weight | 581.68 g/mol |
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| Exact Mass | 581.29 |
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| IUPAC Name | 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| SMILES | Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F |
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| InChI | InChI=1S/C33H38F3N3O3/c1-24-7-8-27(21-31(24)33(34,35)36)37-26-9-13-29(14-10-26)42-23-32(40)39-19-17-38(18-20-39)28-11-15-30(16-12-28)41-22-25-5-3-2-4-6-25/h2-8,11-12,15-16,21,26,29,37H,9-10,13-14,17-20,22-23H2,1H3 |
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| InChIKey | QYXRFVULKLTMPL-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 54.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 581.68 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 58118215) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QYXRFVULKLTMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O3/c1-24-7-8-27(21-31(24)33(34,35)36)37-26-9-13-29(14-10-26)42-23-32(40)39-19-17-38(18-20-39)28-11-15-30(16-12-28)41-22-25-5-3-2-4-6-25/h2-8,11-12,15-16,21,26,29,37H,9-10,13-14,17-20,22-23H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 581.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).