3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione

C22H21ClFN3O4 — CID 2950565

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O4/c23-16-10-15(2-3-17(16)24)27-21(28)11-18(22(27)29)26-7-5-25(6-8-26)12-14-1-4-19-20(9-14)31-13-30-19/h1-4,9-10,18H,5-8,11-13H2
InChIKeyHZFNKZKNKGXDCY-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2950565) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2950565
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O4/c23-16-10-15(2-3-17(16)24)27-21(28)11-18(22(27)29)26-7-5-25(6-8-26)12-14-1-4-19-20(9-14)31-13-30-19/h1-4,9-10,18H,5-8,11-13H2
InChIKeyHZFNKZKNKGXDCY-UHFFFAOYSA-N
XLogP2.66
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1000352
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1090825
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109125
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(3R)-1-(3-chlorophenyl)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1255850
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 42929925
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione (CID 2950565) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is HZFNKZKNKGXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c23-16-10-15(2-3-17(16)24)27-21(28)11-18(22(27)29)26-7-5-25(6-8-26)12-14-1-4-19-20(9-14)31-13-30-19/h1-4,9-10,18H,5-8,11-13H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 445.88 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2950565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).