About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 57383317) has the molecular formula C27H30F6N4O5
and a molecular weight of 604.55 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone |
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| PubChem CID | 57383317 |
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| Molecular Formula | C27H30F6N4O5 |
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| Molecular Weight | 604.55 g/mol |
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| Exact Mass | 604.21 |
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| IUPAC Name | 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone |
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| SMILES | O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(OC(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C27H30F6N4O5/c28-26(29,30)23-15-20(5-10-24(23)37(39)40)35-18-1-6-21(7-2-18)41-16-25(38)36-13-11-19(12-14-36)34-17-3-8-22(9-4-17)42-27(31,32)33/h3-5,8-10,15,18-19,21,34-35H,1-2,6-7,11-14,16H2 |
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| InChIKey | YXOJFBDRIYYEJV-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 105.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 604.55 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', '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 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 57383317) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCC(Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The InChIKey is YXOJFBDRIYYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O5/c28-26(29,30)23-15-20(5-10-24(23)37(39)40)35-18-1-6-21(7-2-18)41-16-25(38)36-13-11-19(12-14-36)34-17-3-8-22(9-4-17)42-27(31,32)33/h3-5,8-10,15,18-19,21,34-35H,1-2,6-7,11-14,16H2.
What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 604.55 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 57383317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).