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

C32H36F2N2O5 — CID 25009462

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid
SMILESFc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H32F2N2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-3,5-6,8-15,28H,4,7,16-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQVRGISGYDHBQEX-BTJKTKAUSA-N
MW566.65 g/mol
LogP5.03
Rot. Bonds12

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

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid (PubChem CID 25009462) has the molecular formula C32H36F2N2O5 and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid
PubChem CID25009462
Molecular FormulaC32H36F2N2O5
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid
SMILESFc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H32F2N2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-3,5-6,8-15,28H,4,7,16-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQVRGISGYDHBQEX-BTJKTKAUSA-N
XLogP5.03
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid (CID 25009462) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid is Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid?
The InChIKey is QVRGISGYDHBQEX-BTJKTKAUSA-N. The full InChI is InChI=1S/C28H32F2N2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-3,5-6,8-15,28H,4,7,16-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;(Z)-but-2-enedioic acid has a molecular weight of 566.65 g/mol, XLogP of 5.03, 12 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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 25009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).