4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid

C32H37F2NO5 — CID 11628202

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid (PubChem CID 11628202) has the molecular formula C32H37F2NO5 and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid.

Molecular Properties

• Compound Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid
• PubChem CID: 11628202
• Molecular Formula: C32H37F2NO5
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid
• SMILES: C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
• InChI: InChI=1S/C30H35F2NO.C2H2O4/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27;3-1(4)2(5)6/h2-14,23-24,30H,15-22H2,1H3;(H,3,4)(H,5,6)/t23-;/m1./s1
• InChIKey: WOORERZMTSEMTL-GNAFDRTKSA-N
• XLogP: 6.52
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid?

The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid (CID 11628202) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid.

What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid?

The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid is C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O.

What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid?

The InChIKey is WOORERZMTSEMTL-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H35F2NO.C2H2O4/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27;3-1(4)2(5)6/h2-14,23-24,30H,15-22H2,1H3;(H,3,4)(H,5,6)/t23-;/m1./s1.

What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid?

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid has a molecular weight of 553.65 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid is sourced from PubChem (CID 11628202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).