About 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 58118382) has the molecular formula C33H38F3N3O4
and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| PubChem CID | 58118382 |
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| Molecular Formula | C33H38F3N3O4 |
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| Molecular Weight | 597.68 g/mol |
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| Exact Mass | 597.28 |
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| IUPAC Name | 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| SMILES | COc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F |
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| InChI | InChI=1S/C33H38F3N3O4/c1-41-31-16-9-26(21-30(31)33(34,35)36)37-25-7-12-28(13-8-25)43-23-32(40)39-19-17-38(18-20-39)27-10-14-29(15-11-27)42-22-24-5-3-2-4-6-24/h2-6,9-11,14-16,21,25,28,37H,7-8,12-13,17-20,22-23H2,1H3 |
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| InChIKey | SOVOZLZKIIXRIT-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 63.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.68 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 58118382) is 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SOVOZLZKIIXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-41-31-16-9-26(21-30(31)33(34,35)36)37-25-7-12-28(13-8-25)43-23-32(40)39-19-17-38(18-20-39)27-10-14-29(15-11-27)42-22-24-5-3-2-4-6-24/h2-6,9-11,14-16,21,25,28,37H,7-8,12-13,17-20,22-23H2,1H3.
What are the key properties of 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 597.68 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).