3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid

C32H34F2N2O7 — CID 14698759

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
• PubChem CID: 14698759
• Molecular Formula: C32H34F2N2O7
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.23
• IUPAC Name: 3-benzyl-5-[2-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one;oxalic acid
• SMILES: O=C(O)C(=O)O.O=C1OC(CCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CN1Cc1ccccc1
• 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)
• InChIKey: XXUVRTDPJDWBNB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).