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

C24H28FN3O3 — CID 2869099

IUPAC1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-3-16-31-21-10-8-20(9-11-21)28-23(29)17-22(24(28)30)27-14-12-26(13-15-27)19-6-4-18(25)5-7-19/h4-11,22H,2-3,12-17H2,1H3
InChIKeyDEKMGVZQOOXCLR-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.46
Rot. Bonds7

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

1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2869099) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2869099
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-3-16-31-21-10-8-20(9-11-21)28-23(29)17-22(24(28)30)27-14-12-26(13-15-27)19-6-4-18(25)5-7-19/h4-11,22H,2-3,12-17H2,1H3
InChIKeyDEKMGVZQOOXCLR-UHFFFAOYSA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
1-(4-hexoxyphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2850054
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2857585

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2869099) is 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is DEKMGVZQOOXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-2-3-16-31-21-10-8-20(9-11-21)28-23(29)17-22(24(28)30)27-14-12-26(13-15-27)19-6-4-18(25)5-7-19/h4-11,22H,2-3,12-17H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 425.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).