(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C21H23F3N2O3 — CID 42210715

IUPAC(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H23F3N2O3/c1-2-25-17(27)10-20(19(25)29,14-4-3-5-15(9-14)21(22,23)24)11-18(28)26-12-13-6-7-16(26)8-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3/t13-,16+,20+/m0/s1
InChIKeyZQODFUHLGKOHLU-GQWAEJPESA-N
MW408.42 g/mol
LogP3.12
Rot. Bonds4

About (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 42210715) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID42210715
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H23F3N2O3/c1-2-25-17(27)10-20(19(25)29,14-4-3-5-15(9-14)21(22,23)24)11-18(28)26-12-13-6-7-16(26)8-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3/t13-,16+,20+/m0/s1
InChIKeyZQODFUHLGKOHLU-GQWAEJPESA-N
XLogP3.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N,N-diethyl-1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-4-carboxamide
CID 45184431
(3R)-N,N-diethyl-1-[2-[(3S)-1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 26277605
(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98585073
2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(2-pyrazolidin-4-ylethyl)acetamide
CID 74793256
1-cyclopropyl-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 45183267
(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 31016483
(3S)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 31016481
ethyl 4-[2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45209109
(3R)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341961
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 26342803
(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 42169373

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 42210715) is (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@@](CC(=O)N2C[C@H]3CC[C@@H]2C3)(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is ZQODFUHLGKOHLU-GQWAEJPESA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-2-25-17(27)10-20(19(25)29,14-4-3-5-15(9-14)21(22,23)24)11-18(28)26-12-13-6-7-16(26)8-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3/t13-,16+,20+/m0/s1.
What are the key properties of (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 408.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42210715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).