1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid

C30H32F2N2O5 — CID 70573507

About 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid

1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid (PubChem CID 70573507) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
• PubChem CID: 70573507
• Molecular Formula: C30H32F2N2O5
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.23
• IUPAC Name: 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
• SMILES: Fc1ccc(C(OCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H28F2N2O.C4H4O4/c27-24-10-6-22(7-11-24)26(23-8-12-25(28)13-9-23)31-19-18-29-14-16-30(17-15-29)20-21-4-2-1-3-5-21;5-3(6)1-2-4(7)8/h1-13,26H,14-20H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: FVAGACSNXAKUBF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid?

The IUPAC name of 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid (CID 70573507) is 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid.

What is the SMILES notation for 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid?

The canonical SMILES for 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid is Fc1ccc(C(OCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C=CC(=O)O.

What is the InChIKey of 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid?

The InChIKey is FVAGACSNXAKUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O.C4H4O4/c27-24-10-6-22(7-11-24)26(23-8-12-25(28)13-9-23)31-19-18-29-14-16-30(17-15-29)20-21-4-2-1-3-5-21;5-3(6)1-2-4(7)8/h1-13,26H,14-20H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid?

1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid has a molecular weight of 538.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid is sourced from PubChem (CID 70573507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).