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

C21H25ClFN3O3 — CID 148755454

IUPAC5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O3/c1-13-12-25(8-9-26(13)15-4-5-17(23)16(22)10-15)20(29)6-7-21(14-2-3-14)18(27)11-19(28)24-21/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,24,28)/t13-,21?/m0/s1
InChIKeyOFMXYVLOPSKAQJ-JRTLGTJJSA-N
MW421.90 g/mol
LogP2.53
Rot. Bonds5

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

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione (PubChem CID 148755454) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
PubChem CID148755454
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O3/c1-13-12-25(8-9-26(13)15-4-5-17(23)16(22)10-15)20(29)6-7-21(14-2-3-14)18(27)11-19(28)24-21/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,24,28)/t13-,21?/m0/s1
InChIKeyOFMXYVLOPSKAQJ-JRTLGTJJSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.53
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-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
5-cyclopropyl-5-[3-[(3S)-4-(1H-isoindol-5-yl)-3-methylpiperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
CID 147066350
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
CID 158787061
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437676
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
CID 159160080
5-cyclopropyl-5-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437710
5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
CID 159218788
5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437573
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
CID 121437613
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-pyrimidin-5-ylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437664
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 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione (CID 148755454) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)CC2=O)CCN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione?
The InChIKey is OFMXYVLOPSKAQJ-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-13-12-25(8-9-26(13)15-4-5-17(23)16(22)10-15)20(29)6-7-21(14-2-3-14)18(27)11-19(28)24-21/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,24,28)/t13-,21?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione has a molecular weight of 421.90 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione is sourced from PubChem (CID 148755454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).