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

C20H21FN3O2+ — CID 6965105

IUPAC(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H20FN3O2/c21-16-8-4-5-9-17(16)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)15-6-2-1-3-7-15/h1-9,18H,10-14H2/p+1/t18-/m0/s1
InChIKeyBXSLYZAKCKPTHE-SFHVURJKSA-O
MW354.40 g/mol
LogP0.86
Rot. Bonds3

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

(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 6965105) has the molecular formula C20H21FN3O2+ and a molecular weight of 354.40 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID6965105
Molecular FormulaC20H21FN3O2+
Molecular Weight354.40 g/mol
Exact Mass354.16
IUPAC Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H20FN3O2/c21-16-8-4-5-9-17(16)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)15-6-2-1-3-7-15/h1-9,18H,10-14H2/p+1/t18-/m0/s1
InChIKeyBXSLYZAKCKPTHE-SFHVURJKSA-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-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(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
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 6965105) is (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is BXSLYZAKCKPTHE-SFHVURJKSA-O. The full InChI is InChI=1S/C20H20FN3O2/c21-16-8-4-5-9-17(16)22-10-12-23(13-11-22)18-14-19(25)24(20(18)26)15-6-2-1-3-7-15/h1-9,18H,10-14H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
(3S)-3-[4-(2-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 (3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6965105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).