1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)

C36H39F3N2O9 — CID 24858631

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid) (PubChem CID 24858631) has the molecular formula C36H39F3N2O9 and a molecular weight of 700.71 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid).

Molecular Properties

• Compound Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)
• PubChem CID: 24858631
• Molecular Formula: C36H39F3N2O9
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.26
• IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)
• SMILES: FC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C28H31F3N2O.2C4H4O4/c29-21-27(20-22-4-2-1-3-5-22)33-16-14-32(15-17-33)18-19-34-28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24;2*5-3(6)1-2-4(7)8/h1-13,27-28H,14-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t27-;;/m1../s1
• InChIKey: DKKYTWCGTLKZOR-JMKARMGPSA-N
• XLogP: 4.69
• TPSA: 164.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)?

The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid) (CID 24858631) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid).

What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)?

The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid) is FC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)?

The InChIKey is DKKYTWCGTLKZOR-JMKARMGPSA-N. The full InChI is InChI=1S/C28H31F3N2O.2C4H4O4/c29-21-27(20-22-4-2-1-3-5-22)33-16-14-32(15-17-33)18-19-34-28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24;2*5-3(6)1-2-4(7)8/h1-13,27-28H,14-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t27-;;/m1../s1.

What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid)?

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid) has a molecular weight of 700.71 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 24858631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).