3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid

C22H24F2N2O4 — CID 142845009

IUPAC3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(=O)N2CCN(c3ccc(C(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F2N2O4/c23-22(24)17-4-6-18(7-5-17)25-11-13-26(14-12-25)20(27)15-30-19-8-1-16(2-9-19)3-10-21(28)29/h1-2,4-9,22H,3,10-15H2,(H,28,29)
InChIKeyOGLASRLWFLVFSC-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.37
Rot. Bonds8

About 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid

3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 142845009) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID142845009
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(=O)N2CCN(c3ccc(C(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F2N2O4/c23-22(24)17-4-6-18(7-5-17)25-11-13-26(14-12-25)20(27)15-30-19-8-1-16(2-9-19)3-10-21(28)29/h1-2,4-9,22H,3,10-15H2,(H,28,29)
InChIKeyOGLASRLWFLVFSC-UHFFFAOYSA-N
XLogP3.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
3-[4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]propanoic acid
CID 142868342
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid (CID 142845009) is 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC(=O)N2CCN(c3ccc(C(F)F)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is OGLASRLWFLVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c23-22(24)17-4-6-18(7-5-17)25-11-13-26(14-12-25)20(27)15-30-19-8-1-16(2-9-19)3-10-21(28)29/h1-2,4-9,22H,3,10-15H2,(H,28,29).
What are the key properties of 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid?
3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 418.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[4-(difluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 142845009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).