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

C22H20F3N3O4 — CID 41270678

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)14-2-1-3-15(10-14)26-6-8-27(9-7-26)17-12-20(29)28(21(17)30)16-4-5-18-19(11-16)32-13-31-18/h1-5,10-11,17H,6-9,12-13H2/t17-/m0/s1
InChIKeyDBTAKELPQAOBBR-KRWDZBQOSA-N
MW447.41 g/mol
LogP2.89
Rot. Bonds3

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

(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 41270678) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID41270678
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)14-2-1-3-15(10-14)26-6-8-27(9-7-26)17-12-20(29)28(21(17)30)16-4-5-18-19(11-16)32-13-31-18/h1-5,10-11,17H,6-9,12-13H2/t17-/m0/s1
InChIKeyDBTAKELPQAOBBR-KRWDZBQOSA-N
XLogP2.89
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2835886
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2857585
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
CID 1084403

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 41270678) is (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is DBTAKELPQAOBBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)14-2-1-3-15(10-14)26-6-8-27(9-7-26)17-12-20(29)28(21(17)30)16-4-5-18-19(11-16)32-13-31-18/h1-5,10-11,17H,6-9,12-13H2/t17-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 447.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41270678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).