2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid

C23H23F3N2O5 — CID 19004491

IUPAC2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccc(OCC(=O)N2CCN(CCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)19-4-2-1-3-16(19)9-10-27-11-13-28(14-12-27)20(29)15-33-18-7-5-17(6-8-18)21(30)22(31)32/h1-8H,9-15H2,(H,31,32)
InChIKeyVWKIROBJKRGGSZ-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.74
Rot. Bonds8

About 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid

2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid (PubChem CID 19004491) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
PubChem CID19004491
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccc(OCC(=O)N2CCN(CCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)19-4-2-1-3-16(19)9-10-27-11-13-28(14-12-27)20(29)15-33-18-7-5-17(6-8-18)21(30)22(31)32/h1-8H,9-15H2,(H,31,32)
InChIKeyVWKIROBJKRGGSZ-UHFFFAOYSA-N
XLogP2.74
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 59382114
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-phenoxyethanone
CID 110602312
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155527529
1-[2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carbonyl]phenyl]ethanone
CID 59382207
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid (CID 19004491) is 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid is O=C(O)C(=O)c1ccc(OCC(=O)N2CCN(CCc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid?
The InChIKey is VWKIROBJKRGGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c24-23(25,26)19-4-2-1-3-16(19)9-10-27-11-13-28(14-12-27)20(29)15-33-18-7-5-17(6-8-18)21(30)22(31)32/h1-8H,9-15H2,(H,31,32).
What are the key properties of 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid?
2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid has a molecular weight of 464.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 19004491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).