About N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 58118413) has the molecular formula C27H32F3N5O6
and a molecular weight of 579.58 g/mol. Its IUPAC name is N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
Molecular Properties
| Compound Name | N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide |
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| PubChem CID | 58118413 |
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| Molecular Formula | C27H32F3N5O6 |
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| Molecular Weight | 579.58 g/mol |
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| Exact Mass | 579.23 |
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| IUPAC Name | N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide |
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| SMILES | Cc1cc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C27H32F3N5O6/c1-17-14-21(5-9-24(17)34(37)38)33-12-10-19(11-13-33)32-26(36)16-41-22-6-2-18(3-7-22)31-20-4-8-25(35(39)40)23(15-20)27(28,29)30/h4-5,8-9,14-15,18-19,22,31H,2-3,6-7,10-13,16H2,1H3,(H,32,36) |
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| InChIKey | QRZCINUHNAGWMC-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 139.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.58 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', '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 N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The IUPAC name of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 58118413) is N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
What is the SMILES notation for N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The canonical SMILES for N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is Cc1cc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The InChIKey is QRZCINUHNAGWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O6/c1-17-14-21(5-9-24(17)34(37)38)33-12-10-19(11-13-33)32-26(36)16-41-22-6-2-18(3-7-22)31-20-4-8-25(35(39)40)23(15-20)27(28,29)30/h4-5,8-9,14-15,18-19,22,31H,2-3,6-7,10-13,16H2,1H3,(H,32,36).
What are the key properties of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 579.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 58118413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).