2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide

C17H24FN4O3+ — CID 87884919

IUPAC2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide
SMILESCC1CN(c2ccc([N+]3(CC(N)=O)C(=O)CCC3O)cc2F)CCN1
InChIInChI=1S/C17H23FN4O3/c1-11-9-21(7-6-20-11)14-3-2-12(8-13(14)18)22(10-15(19)23)16(24)4-5-17(22)25/h2-3,8,11,16,20,24H,4-7,9-10H2,1H3,(H-,19,23)/p+1
InChIKeyGSUQQXOVHNWMBS-UHFFFAOYSA-O
MW351.40 g/mol
LogP0.06
Rot. Bonds4

About 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide

2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide (PubChem CID 87884919) has the molecular formula C17H24FN4O3+ and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide
PubChem CID87884919
Molecular FormulaC17H24FN4O3+
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide
SMILESCC1CN(c2ccc([N+]3(CC(N)=O)C(=O)CCC3O)cc2F)CCN1
InChIInChI=1S/C17H23FN4O3/c1-11-9-21(7-6-20-11)14-3-2-12(8-13(14)18)22(10-15(19)23)16(24)4-5-17(22)25/h2-3,8,11,16,20,24H,4-7,9-10H2,1H3,(H-,19,23)/p+1
InChIKeyGSUQQXOVHNWMBS-UHFFFAOYSA-O
XLogP0.06
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4881886
1-cyclohexyl-N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-5-oxoprolinamide
CID 3238956
1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(piperidin-1-yl)butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17578356
1-(3-{3-[(4-Fluorophenyl)amino]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone
CID 24817138
(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
CID 90654698
(2S)-1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
CID 90654700
1-Ethyl-3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidine-2,5-dione
CID 2983928
1-(2-Fluorophenyl)-3-((4-(piperidin-1-yl)phenyl)amino)pyrrolidine-2,5-dione
CID 2984892
1-cyclopentyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide
CID 5307425
1-(4-fluorophenyl)-5-oxo-N-[(2S)-1-oxo-1-(piperidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 17578503
1-(3-{3-[(3,4-Difluorophenyl)amino]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone
CID 24816963
2-[3-Fluoro-4-[methyl(propan-2-yl)amino]anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 45913574

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide (CID 87884919) is 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide is CC1CN(c2ccc([N+]3(CC(N)=O)C(=O)CCC3O)cc2F)CCN1.
What is the InChIKey of 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is GSUQQXOVHNWMBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23FN4O3/c1-11-9-21(7-6-20-11)14-3-2-12(8-13(14)18)22(10-15(19)23)16(24)4-5-17(22)25/h2-3,8,11,16,20,24H,4-7,9-10H2,1H3,(H-,19,23)/p+1.
What are the key properties of 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide?
2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 351.40 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-2-hydroxy-5-oxopyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 87884919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).