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

C20H20ClFN3O2+ — CID 6965108

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3O2/c21-14-5-7-15(8-6-14)25-19(26)13-18(20(25)27)24-11-9-23(10-12-24)17-4-2-1-3-16(17)22/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeyKYDCIKXOWRYGMX-SFHVURJKSA-O
MW388.85 g/mol
LogP1.52
Rot. Bonds3

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

(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6965108) has the molecular formula C20H20ClFN3O2+ and a molecular weight of 388.85 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6965108
Molecular FormulaC20H20ClFN3O2+
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3O2/c21-14-5-7-15(8-6-14)25-19(26)13-18(20(25)27)24-11-9-23(10-12-24)17-4-2-1-3-16(17)22/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeyKYDCIKXOWRYGMX-SFHVURJKSA-O
XLogP1.52
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 51.52
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)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
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-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
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)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6965108) is (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is KYDCIKXOWRYGMX-SFHVURJKSA-O. The full InChI is InChI=1S/C20H19ClFN3O2/c21-14-5-7-15(8-6-14)25-19(26)13-18(20(25)27)24-11-9-23(10-12-24)17-4-2-1-3-16(17)22/h1-8,18H,9-13H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 388.85 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6965108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).