3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

C19H24FN3O3 — CID 147941137

IUPAC3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@H]1CN(C(=O)CCC2(C)CC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C19H24FN3O3/c1-13-12-22(8-9-23(13)15-5-3-4-14(20)10-15)17(25)6-7-19(2)11-16(24)21-18(19)26/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,21,24,26)/t13-,19?/m0/s1
InChIKeyILTUXGINESYUBV-YTJLLHSVSA-N
MW361.42 g/mol
LogP1.70
Rot. Bonds4

About 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 147941137) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
PubChem CID147941137
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@H]1CN(C(=O)CCC2(C)CC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C19H24FN3O3/c1-13-12-22(8-9-23(13)15-5-3-4-14(20)10-15)17(25)6-7-19(2)11-16(24)21-18(19)26/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,21,24,26)/t13-,19?/m0/s1
InChIKeyILTUXGINESYUBV-YTJLLHSVSA-N
XLogP1.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437573
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489087
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
5-cyclopropyl-5-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437710
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437714
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
CID 121437613
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489086
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
1-[4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one
CID 134350386
5-hydroxy-4-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]-4-phenylimidazolidin-2-one
CID 170076860

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (CID 147941137) is 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is C[C@H]1CN(C(=O)CCC2(C)CC(=O)NC2=O)CCN1c1cccc(F)c1.
What is the InChIKey of 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is ILTUXGINESYUBV-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-13-12-22(8-9-23(13)15-5-3-4-14(20)10-15)17(25)6-7-19(2)11-16(24)21-18(19)26/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,21,24,26)/t13-,19?/m0/s1.
What are the key properties of 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 361.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 147941137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).