2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid

C22H26F2N2O2 — CID 69173970

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2/c23-19-7-3-17(4-8-19)21(18-5-9-20(24)10-6-18)2-1-11-25-12-14-26(15-13-25)16-22(27)28/h3-10,21H,1-2,11-16H2,(H,27,28)
InChIKeyXWBLPVIUJFBQPG-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.58
Rot. Bonds8

About 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid

2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid (PubChem CID 69173970) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
PubChem CID69173970
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2/c23-19-7-3-17(4-8-19)21(18-5-9-20(24)10-6-18)2-1-11-25-12-14-26(15-13-25)16-22(27)28/h3-10,21H,1-2,11-16H2,(H,27,28)
InChIKeyXWBLPVIUJFBQPG-UHFFFAOYSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid (CID 69173970) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid?
The InChIKey is XWBLPVIUJFBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c23-19-7-3-17(4-8-19)21(18-5-9-20(24)10-6-18)2-1-11-25-12-14-26(15-13-25)16-22(27)28/h3-10,21H,1-2,11-16H2,(H,27,28).
What are the key properties of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid?
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 69173970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).