About 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118377) has the molecular formula C28H32F3N5O4
and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
Molecular Properties
| Compound Name | 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone |
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| PubChem CID | 58118377 |
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| Molecular Formula | C28H32F3N5O4 |
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| Molecular Weight | 559.59 g/mol |
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| Exact Mass | 559.24 |
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| IUPAC Name | 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone |
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| SMILES | [C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1C |
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| InChI | InChI=1S/C28H32F3N5O4/c1-18-15-21(5-9-25(18)32-2)34-20-11-13-35(14-12-20)27(37)17-40-23-7-3-19(4-8-23)33-22-6-10-26(36(38)39)24(16-22)28(29,30)31/h5-6,9-10,15-16,19-20,23,33-34H,3-4,7-8,11-14,17H2,1H3 |
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| InChIKey | RZKAUHWZUNYIPD-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 101.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.59 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118377) is 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is [C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1C.
What is the InChIKey of 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is RZKAUHWZUNYIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-18-15-21(5-9-25(18)32-2)34-20-11-13-35(14-12-20)27(37)17-40-23-7-3-19(4-8-23)33-22-6-10-26(36(38)39)24(16-22)28(29,30)31/h5-6,9-10,15-16,19-20,23,33-34H,3-4,7-8,11-14,17H2,1H3.
What are the key properties of 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 559.59 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).