1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid

C28H34F2N2O5S — CID 10239703

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid (PubChem CID 10239703) has the molecular formula C28H34F2N2O5S and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid.

Molecular Properties

• Compound Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
• PubChem CID: 10239703
• Molecular Formula: C28H34F2N2O5S
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
• SMILES: Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=S(=O)(O)O
• InChI: InChI=1S/C28H32F2N2O.H2O4S/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;1-5(2,3)4/h1-3,5-6,8-15,28H,4,7,16-22H2;(H2,1,2,3,4)
• InChIKey: MZVURUSMWRFGFG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid?

The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid (CID 10239703) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid.

What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid?

The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid is Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=S(=O)(O)O.

What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid?

The InChIKey is MZVURUSMWRFGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O.H2O4S/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;1-5(2,3)4/h1-3,5-6,8-15,28H,4,7,16-22H2;(H2,1,2,3,4).

What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid?

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid has a molecular weight of 548.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid is sourced from PubChem (CID 10239703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).