5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione

C24H28FN3O4+2 — CID 4757121

IUPAC5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FN3O4/c1-32-19-8-4-17(5-9-19)22(29)20-21(16-2-6-18(25)7-3-16)28(24(31)23(20)30)15-14-27-12-10-26-11-13-27/h2-9,20-21,26H,10-15H2,1H3/p+2
InChIKeyHEQFRGIZMHSQMK-UHFFFAOYSA-P
MW441.50 g/mol
LogP-0.75
Rot. Bonds7

About 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4757121) has the molecular formula C24H28FN3O4+2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID4757121
Molecular FormulaC24H28FN3O4+2
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FN3O4/c1-32-19-8-4-17(5-9-19)22(29)20-21(16-2-6-18(25)7-3-16)28(24(31)23(20)30)15-14-27-12-10-26-11-13-27/h2-9,20-21,26H,10-15H2,1H3/p+2
InChIKeyHEQFRGIZMHSQMK-UHFFFAOYSA-P
XLogP-0.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4756541
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)pyrrolidine-2,3-dione
CID 4757490
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
CID 7349304
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione (CID 4757121) is 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CC[NH2+]CC3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is HEQFRGIZMHSQMK-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H26FN3O4/c1-32-19-8-4-17(5-9-19)22(29)20-21(16-2-6-18(25)7-3-16)28(24(31)23(20)30)15-14-27-12-10-26-11-13-27/h2-9,20-21,26H,10-15H2,1H3/p+2.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 441.50 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).