3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid

C22H26F2N2O3 — CID 3046260

IUPAC3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O3/c23-19-5-1-17(2-6-19)22(18-3-7-20(24)8-4-18)29-16-15-26-13-11-25(12-14-26)10-9-21(27)28/h1-8,22H,9-16H2,(H,27,28)
InChIKeyJCHVAKQKAGSFIQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.16
Rot. Bonds9

About 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid

3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid (PubChem CID 3046260) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
PubChem CID3046260
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O3/c23-19-5-1-17(2-6-19)22(18-3-7-20(24)8-4-18)29-16-15-26-13-11-25(12-14-26)10-9-21(27)28/h1-8,22H,9-16H2,(H,27,28)
InChIKeyJCHVAKQKAGSFIQ-UHFFFAOYSA-N
XLogP3.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
CID 67750378
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
CID 25002817
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
N-[4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]butan-2-ylidene]hydroxylamine
CID 86747464
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046252
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid (CID 3046260) is 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is JCHVAKQKAGSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c23-19-5-1-17(2-6-19)22(18-3-7-20(24)8-4-18)29-16-15-26-13-11-25(12-14-26)10-9-21(27)28/h1-8,22H,9-16H2,(H,27,28).
What are the key properties of 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 3046260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).