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

C18H21ClFN3O3 — CID 157376376

IUPAC5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
SMILESCC1(CCC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)NC(=O)CC1=O
InChIInChI=1S/C18H21ClFN3O3/c1-18(15(24)11-16(25)21-18)5-4-17(26)23-8-6-22(7-9-23)12-2-3-13(19)14(20)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,25)
InChIKeyBKJJUGGRFAILOC-UHFFFAOYSA-N
MW381.84 g/mol
LogP1.76
Rot. Bonds4

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

5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione (PubChem CID 157376376) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
PubChem CID157376376
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
SMILESCC1(CCC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)NC(=O)CC1=O
InChIInChI=1S/C18H21ClFN3O3/c1-18(15(24)11-16(25)21-18)5-4-17(26)23-8-6-22(7-9-23)12-2-3-13(19)14(20)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,25)
InChIKeyBKJJUGGRFAILOC-UHFFFAOYSA-N
XLogP1.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-hydroxy-5-phenylimidazolidin-4-one
CID 166781058
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448965
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
CID 159160080
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
(5R)-5-[3-[4-(4-chloro-3,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121449011
2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane
CID 145108957
(5S)-5-[3-[4-(3-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 139581796
5-(4-chlorophenyl)-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437904
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
5-[3-[4-(4-fluoro-3,5-dimethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 155773708
tert-butyl 2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetic acid;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 160837081
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-(4-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 137468170

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione (CID 157376376) is 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione is CC1(CCC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)NC(=O)CC1=O.
What is the InChIKey of 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione?
The InChIKey is BKJJUGGRFAILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-18(15(24)11-16(25)21-18)5-4-17(26)23-8-6-22(7-9-23)12-2-3-13(19)14(20)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,25).
What are the key properties of 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione?
5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione has a molecular weight of 381.84 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 157376376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).