About bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate
bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate (PubChem CID 88631631) has the molecular formula C52H58F4N4O8
and a molecular weight of 943.05 g/mol. Its IUPAC name is bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate.
Molecular Properties
| Compound Name | bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate |
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| PubChem CID | 88631631 |
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| Molecular Formula | C52H58F4N4O8 |
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| Molecular Weight | 943.05 g/mol |
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| Exact Mass | 942.42 |
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| IUPAC Name | bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate |
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| SMILES | CN1CC(CCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O |
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| InChI | InChI=1S/C52H58F4N4O8/c1-57-33-45(65-49(57)63)5-3-27-59-29-23-39(24-30-59)51(35-7-15-41(53)16-8-35,36-9-17-42(54)18-10-36)67-47(61)48(62)68-52(37-11-19-43(55)20-12-37,38-13-21-44(56)22-14-38)40-25-31-60(32-26-40)28-4-6-46-34-58(2)50(64)66-46/h7-22,39-40,45-46H,3-6,23-34H2,1-2H3 |
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| InChIKey | VKNIWKUZFPRLMF-UHFFFAOYSA-N |
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| XLogP | 8.40 |
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| TPSA | 118.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 943.05 |
| LogP ≤ 5 | 8.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate?
The IUPAC name of bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate (CID 88631631) is bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate.
What is the SMILES notation for bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate?
The canonical SMILES for bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate is CN1CC(CCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate?
The InChIKey is VKNIWKUZFPRLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58F4N4O8/c1-57-33-45(65-49(57)63)5-3-27-59-29-23-39(24-30-59)51(35-7-15-41(53)16-8-35,36-9-17-42(54)18-10-36)67-47(61)48(62)68-52(37-11-19-43(55)20-12-37,38-13-21-44(56)22-14-38)40-25-31-60(32-26-40)28-4-6-46-34-58(2)50(64)66-46/h7-22,39-40,45-46H,3-6,23-34H2,1-2H3.
What are the key properties of bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate?
bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate has a molecular weight of 943.05 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(4-fluorophenyl)-[1-[3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propyl]piperidin-4-yl]methyl] oxalate is sourced from PubChem (CID 88631631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).