4-acetyl-5-(4-fluorophenyl)-3-hydroxy-1-[2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 12718
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: N1(C(=O)C(=C(C1c1ccc(cc1)F)C(=O)C)O)CCN1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCN2CCNCC2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C18H22FN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3
• InChIKey: IRCGIVYTIDNSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-(4-fluorophenyl)-3-hydroxy-1-[2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-5-(4-fluorophenyl)-3-hydroxy-1-[2-(piperazin-1-yl)ethyl]-5H-pyrrol-2-one
• Synonyms: 4-Acetyl-5-(4-fluoro-phenyl)-3-hydroxy-1-(2-pipezin-1-yl-ethyl)-1,5-dihydro-pyrrol-2-one

Database IDs

• MDL Number: MFCD01871804
• PubChem SID: 160976025
• PubChem CID: 567120

CALCULATED PROPERTIES

• Acid pKa: 6.8752713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5872567
• LogD (pH = 7.4): -1.6998973
• Log P: -1.6463246
• Molar Refractivity: 92.8853 cm^3
• Polarizability: 35.3743 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false