4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid

C16H16F2N2O4 — CID 6735027

IUPAC4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H16F2N2O4/c17-12-2-1-11(9-13(12)18)10-15(22)20-7-5-19(6-8-20)14(21)3-4-16(23)24/h1-4,9H,5-8,10H2,(H,23,24)
InChIKeyGAVSRZHMJXAWKL-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.82
Rot. Bonds4

About 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid

4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 6735027) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID6735027
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H16F2N2O4/c17-12-2-1-11(9-13(12)18)10-15(22)20-7-5-19(6-8-20)14(21)3-4-16(23)24/h1-4,9H,5-8,10H2,(H,23,24)
InChIKeyGAVSRZHMJXAWKL-UHFFFAOYSA-N
XLogP0.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
2-(3,4-difluorophenyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 136513871
2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999486
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
1-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-4-ylethanone
CID 68937211
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 71896362

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid (CID 6735027) is 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is GAVSRZHMJXAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-12-2-1-11(9-13(12)18)10-15(22)20-7-5-19(6-8-20)14(21)3-4-16(23)24/h1-4,9H,5-8,10H2,(H,23,24).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid?
4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 338.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).