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

C23H25F3N3O3+ — CID 6959457

IUPAC(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H24F3N3O3/c1-2-32-19-8-6-17(7-9-19)29-21(30)15-20(22(29)31)28-12-10-27(11-13-28)18-5-3-4-16(14-18)23(24,25)26/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m1/s1
InChIKeyXACHLAROTHMEPQ-HXUWFJFHSA-O
MW448.47 g/mol
LogP2.14
Rot. Bonds5

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

(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6959457) has the molecular formula C23H25F3N3O3+ and a molecular weight of 448.47 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6959457
Molecular FormulaC23H25F3N3O3+
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H24F3N3O3/c1-2-32-19-8-6-17(7-9-19)29-21(30)15-20(22(29)31)28-12-10-27(11-13-28)18-5-3-4-16(14-18)23(24,25)26/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m1/s1
InChIKeyXACHLAROTHMEPQ-HXUWFJFHSA-O
XLogP2.14
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
1-(2,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 4750787
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6959457) is (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is XACHLAROTHMEPQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H24F3N3O3/c1-2-32-19-8-6-17(7-9-19)29-21(30)15-20(22(29)31)28-12-10-27(11-13-28)18-5-3-4-16(14-18)23(24,25)26/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 448.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6959457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).