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

C23H24F3N3O6S — CID 98395197

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)c(OC)c1
InChIInChI=1S/C23H24F3N3O6S/c1-34-16-6-7-18(20(13-16)35-2)29-21(30)14-19(22(29)31)27-8-10-28(11-9-27)36(32,33)17-5-3-4-15(12-17)23(24,25)26/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1
InChIKeyBJZDXFJIJCOAGI-IBGZPJMESA-N
MW527.52 g/mol
LogP2.36
Rot. Bonds6

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

(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 98395197) has the molecular formula C23H24F3N3O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID98395197
Molecular FormulaC23H24F3N3O6S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)c(OC)c1
InChIInChI=1S/C23H24F3N3O6S/c1-34-16-6-7-18(20(13-16)35-2)29-21(30)14-19(22(29)31)27-8-10-28(11-9-27)36(32,33)17-5-3-4-15(12-17)23(24,25)26/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1
InChIKeyBJZDXFJIJCOAGI-IBGZPJMESA-N
XLogP2.36
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 41156767
(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
CID 2419259
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 93235137
(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2095768
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
(3R)-1-(2,4-dimethoxyphenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 30671192
(2S)-2-(4-methoxyphenyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 95110006
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2492278
(3S)-1-(2,4-difluorophenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2620703

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 98395197) is (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is BJZDXFJIJCOAGI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F3N3O6S/c1-34-16-6-7-18(20(13-16)35-2)29-21(30)14-19(22(29)31)27-8-10-28(11-9-27)36(32,33)17-5-3-4-15(12-17)23(24,25)26/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 527.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98395197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).