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

C20H21FN3O2+ — CID 4753361

IUPAC3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H20FN3O2/c21-15-6-8-16(9-7-15)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)17-4-2-1-3-5-17/h1-9,18H,10-14H2/p+1
InChIKeySIKRQHPHJUJQQN-UHFFFAOYSA-O
MW354.40 g/mol
LogP0.86
Rot. Bonds3

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

3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 4753361) has the molecular formula C20H21FN3O2+ and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID4753361
Molecular FormulaC20H21FN3O2+
Molecular Weight354.40 g/mol
Exact Mass354.16
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H20FN3O2/c21-15-6-8-16(9-7-15)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)17-4-2-1-3-5-17/h1-9,18H,10-14H2/p+1
InChIKeySIKRQHPHJUJQQN-UHFFFAOYSA-O
XLogP0.86
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.86
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

(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
CID 7306504
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 4753361) is 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1CC([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is SIKRQHPHJUJQQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3O2/c21-15-6-8-16(9-7-15)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)17-4-2-1-3-5-17/h1-9,18H,10-14H2/p+1.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 354.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 4753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).