(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

C23H28FN3O3+2 — CID 7348439

IUPAC(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CC[NH+]2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-30-20-8-2-17(3-9-20)10-11-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)19-6-4-18(24)5-7-19/h2-9,21H,10-16H2,1H3/p+2/t21-/m1/s1
InChIKeyOYYPQKRJONCDGI-OAQYLSRUSA-P
MW413.49 g/mol
LogP-0.51
Rot. Bonds6

About (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7348439) has the molecular formula C23H28FN3O3+2 and a molecular weight of 413.49 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
PubChem CID7348439
Molecular FormulaC23H28FN3O3+2
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CC[NH+]2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-30-20-8-2-17(3-9-20)10-11-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)19-6-4-18(24)5-7-19/h2-9,21H,10-16H2,1H3/p+2/t21-/m1/s1
InChIKeyOYYPQKRJONCDGI-OAQYLSRUSA-P
XLogP-0.51
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 17118443
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (CID 7348439) is (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is COc1ccc(CC[NH+]2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is OYYPQKRJONCDGI-OAQYLSRUSA-P. The full InChI is InChI=1S/C23H26FN3O3/c1-30-20-8-2-17(3-9-20)10-11-25-12-14-26(15-13-25)21-16-22(28)27(23(21)29)19-6-4-18(24)5-7-19/h2-9,21H,10-16H2,1H3/p+2/t21-/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 413.49 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7348439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).