About 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one
3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 134166854) has the molecular formula C27H34F3N5O5
and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 134166854 |
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| Molecular Formula | C27H34F3N5O5 |
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| Molecular Weight | 565.59 g/mol |
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| Exact Mass | 565.25 |
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| IUPAC Name | 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one |
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| SMILES | CCOCCC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1 |
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| InChI | InChI=1S/C27H34F3N5O5/c1-2-39-16-10-26(36)34-14-12-33(13-15-34)25-18-22(9-11-31-25)40-21-6-3-19(4-7-21)32-20-5-8-24(35(37)38)23(17-20)27(28,29)30/h5,8-9,11,17-19,21,32H,2-4,6-7,10,12-16H2,1H3 |
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| InChIKey | POTACDYUQWLEAN-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 110.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.59 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 134166854) is 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one is CCOCCC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is POTACDYUQWLEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-2-39-16-10-26(36)34-14-12-33(13-15-34)25-18-22(9-11-31-25)40-21-6-3-19(4-7-21)32-20-5-8-24(35(37)38)23(17-20)27(28,29)30/h5,8-9,11,17-19,21,32H,2-4,6-7,10,12-16H2,1H3.
What are the key properties of 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 565.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134166854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).