1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine

C26H28F2N2OS — CID 10742360

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
SMILESFc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2OS/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)31-19-18-30-16-14-29(15-17-30)13-1-3-25-4-2-20-32-25/h1-12,20,26H,13-19H2/b3-1+
InChIKeyLYIXFKYBWUFHPR-HNQUOIGGSA-N
MW454.59 g/mol
LogP5.46
Rot. Bonds9

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine (PubChem CID 10742360) has the molecular formula C26H28F2N2OS and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
PubChem CID10742360
Molecular FormulaC26H28F2N2OS
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
SMILESFc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2OS/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)31-19-18-30-16-14-29(15-17-30)13-1-3-25-4-2-20-32-25/h1-12,20,26H,13-19H2/b3-1+
InChIKeyLYIXFKYBWUFHPR-HNQUOIGGSA-N
XLogP5.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine (CID 10742360) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine is Fc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine?
The InChIKey is LYIXFKYBWUFHPR-HNQUOIGGSA-N. The full InChI is InChI=1S/C26H28F2N2OS/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)31-19-18-30-16-14-29(15-17-30)13-1-3-25-4-2-20-32-25/h1-12,20,26H,13-19H2/b3-1+.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine has a molecular weight of 454.59 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine is sourced from PubChem (CID 10742360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).