(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C22H24F3N3O2+2 — CID 2237072

IUPAC(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-7-4-8-18(13-17)28-20(29)14-19(21(28)30)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2/p+2/t19-/m0/s1
InChIKeyVAIQUKRVLODDEG-IBGZPJMESA-P
MW419.45 g/mol
LogP0.32
Rot. Bonds4

About (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 2237072) has the molecular formula C22H24F3N3O2+2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID2237072
Molecular FormulaC22H24F3N3O2+2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-7-4-8-18(13-17)28-20(29)14-19(21(28)30)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2/p+2/t19-/m0/s1
InChIKeyVAIQUKRVLODDEG-IBGZPJMESA-P
XLogP0.32
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 4750787
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 2237072) is (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is VAIQUKRVLODDEG-IBGZPJMESA-P. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)17-7-4-8-18(13-17)28-20(29)14-19(21(28)30)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2/p+2/t19-/m0/s1.
What are the key properties of (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 419.45 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2237072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).