1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C21H19Cl2F3N3O2+ — CID 4750787

IUPAC1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2F3N3O2/c22-14-4-5-17(16(23)11-14)29-19(30)12-18(20(29)31)28-8-6-27(7-9-28)15-3-1-2-13(10-15)21(24,25)26/h1-5,10-11,18H,6-9,12H2/p+1
InChIKeyGGYQYCPUPNPXPR-UHFFFAOYSA-O
MW473.30 g/mol
LogP3.05
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 4750787) has the molecular formula C21H19Cl2F3N3O2+ and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID4750787
Molecular FormulaC21H19Cl2F3N3O2+
Molecular Weight473.30 g/mol
Exact Mass472.08
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2F3N3O2/c22-14-4-5-17(16(23)11-14)29-19(30)12-18(20(29)31)28-8-6-27(7-9-28)15-3-1-2-13(10-15)21(24,25)26/h1-5,10-11,18H,6-9,12H2/p+1
InChIKeyGGYQYCPUPNPXPR-UHFFFAOYSA-O
XLogP3.05
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.05
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

1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 4750787) is 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1CC([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is GGYQYCPUPNPXPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c22-14-4-5-17(16(23)11-14)29-19(30)12-18(20(29)31)28-8-6-27(7-9-28)15-3-1-2-13(10-15)21(24,25)26/h1-5,10-11,18H,6-9,12H2/p+1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 473.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4750787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).