3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

C20H24ClFN2O4 — CID 153204130

IUPAC3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc(C2CCN(C(=O)CCC3(C)CC(=O)NC3=O)CC2)cc(Cl)c1F
InChIInChI=1S/C20H24ClFN2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)13-9-14(21)18(22)15(10-13)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27)
InChIKeyWKMGZITVGZDQGW-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.03
Rot. Bonds5

About 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 153204130) has the molecular formula C20H24ClFN2O4 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
PubChem CID153204130
Molecular FormulaC20H24ClFN2O4
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc(C2CCN(C(=O)CCC3(C)CC(=O)NC3=O)CC2)cc(Cl)c1F
InChIInChI=1S/C20H24ClFN2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)13-9-14(21)18(22)15(10-13)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27)
InChIKeyWKMGZITVGZDQGW-UHFFFAOYSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.03
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

(3S)-3-[3-[4-(3,5-dichloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 159101733
5-[3-[4-(3,4-dichloro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 139529999
4-[3-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-hydroxy-4-methylimidazolidin-2-one
CID 146652433
1-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 146652443
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137
3-methyl-3-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123588987
3-methyl-3-[2-oxo-2-[4-(4-piperidin-1-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 123790656
5-[3-[4-(4-fluoro-3,5-dimethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 155773708
5-[3-[4-(4-chloro-2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 139529972
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
5-methyl-5-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;molecular hydrogen
CID 145414351

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (CID 153204130) is 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is COc1cc(C2CCN(C(=O)CCC3(C)CC(=O)NC3=O)CC2)cc(Cl)c1F.
What is the InChIKey of 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is WKMGZITVGZDQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4/c1-20(11-16(25)23-19(20)27)6-3-17(26)24-7-4-12(5-8-24)13-9-14(21)18(22)15(10-13)28-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,25,27).
What are the key properties of 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?
3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 410.87 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 153204130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).