About 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid
3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid (PubChem CID 14698759) has the molecular formula C32H34F2N2O7
and a molecular weight of 596.63 g/mol. Its IUPAC name is 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid.
Molecular Properties
| Compound Name | 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid |
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| PubChem CID | 14698759 |
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| Molecular Formula | C32H34F2N2O7 |
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| Molecular Weight | 596.63 g/mol |
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| Exact Mass | 596.23 |
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| IUPAC Name | 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid |
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| SMILES | O=C(O)C(=O)O.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1Cc1ccccc1 |
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| InChI | InChI=1S/C30H32F2N2O3.C2H2O4/c31-26-10-6-23(7-11-26)30(36,24-8-12-27(32)13-9-24)25-14-17-33(18-15-25)19-16-28-21-34(29(35)37-28)20-22-4-2-1-3-5-22;3-1(4)2(5)6/h1-13,25,28,36H,14-21H2;(H,3,4)(H,5,6) |
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| InChIKey | XXUVRTDPJDWBNB-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 127.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 596.63 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid?
The IUPAC name of 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid (CID 14698759) is 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid.
What is the SMILES notation for 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid?
The canonical SMILES for 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid is O=C(O)C(=O)O.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid?
The InChIKey is XXUVRTDPJDWBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O3.C2H2O4/c31-26-10-6-23(7-11-26)30(36,24-8-12-27(32)13-9-24)25-14-17-33(18-15-25)19-16-28-21-34(29(35)37-28)20-22-4-2-1-3-5-22;3-1(4)2(5)6/h1-13,25,28,36H,14-21H2;(H,3,4)(H,5,6).
What are the key properties of 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid?
3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid has a molecular weight of 596.63 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid is sourced from PubChem (CID 14698759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).