[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H22FN3O5 — CID 34650637

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C23H22FN3O5/c24-18-3-1-2-4-19(18)25-11-13-26(14-12-25)22(30)15-32-23(31)16-5-7-17(8-6-16)27-20(28)9-10-21(27)29/h1-8H,9-15H2
InChIKeyRQMAIXHZIPHYQH-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.98
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 34650637) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID34650637
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C23H22FN3O5/c24-18-3-1-2-4-19(18)25-11-13-26(14-12-25)22(30)15-32-23(31)16-5-7-17(8-6-16)27-20(28)9-10-21(27)29/h1-8H,9-15H2
InChIKeyRQMAIXHZIPHYQH-UHFFFAOYSA-N
XLogP1.98
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.98
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

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483558
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 46603055
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926041
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 34650637) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is RQMAIXHZIPHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c24-18-3-1-2-4-19(18)25-11-13-26(14-12-25)22(30)15-32-23(31)16-5-7-17(8-6-16)27-20(28)9-10-21(27)29/h1-8H,9-15H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 439.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 34650637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).