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

C20H20F2N3O2+ — CID 6960556

IUPAC(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H19F2N3O2/c21-14-1-5-16(6-2-14)23-9-11-24(12-10-23)18-13-19(26)25(20(18)27)17-7-3-15(22)4-8-17/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeyBTQIPKUJKRCZMO-SFHVURJKSA-O
MW372.39 g/mol
LogP1.00
Rot. Bonds3

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

(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6960556) has the molecular formula C20H20F2N3O2+ and a molecular weight of 372.39 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6960556
Molecular FormulaC20H20F2N3O2+
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H19F2N3O2/c21-14-1-5-16(6-2-14)23-9-11-24(12-10-23)18-13-19(26)25(20(18)27)17-7-3-15(22)4-8-17/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeyBTQIPKUJKRCZMO-SFHVURJKSA-O
XLogP1.00
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6960556) is (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is BTQIPKUJKRCZMO-SFHVURJKSA-O. The full InChI is InChI=1S/C20H19F2N3O2/c21-14-1-5-16(6-2-14)23-9-11-24(12-10-23)18-13-19(26)25(20(18)27)17-7-3-15(22)4-8-17/h1-8,18H,9-13H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 372.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6960556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).