(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C21H23F3N2O4 — CID 42169373

IUPAC(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C21H23F3N2O4/c22-21(23,24)14-4-1-3-13(9-14)20(10-17(28)25-8-2-5-16(27)12-25)11-18(29)26(19(20)30)15-6-7-15/h1,3-4,9,15-16,27H,2,5-8,10-12H2/t16-,20-/m0/s1
InChIKeyXZNFEYOLVJAHMB-JXFKEZNVSA-N
MW424.42 g/mol
LogP2.24
Rot. Bonds4

About (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 42169373) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID42169373
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C21H23F3N2O4/c22-21(23,24)14-4-1-3-13(9-14)20(10-17(28)25-8-2-5-16(27)12-25)11-18(29)26(19(20)30)15-6-7-15/h1,3-4,9,15-16,27H,2,5-8,10-12H2/t16-,20-/m0/s1
InChIKeyXZNFEYOLVJAHMB-JXFKEZNVSA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.24
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

ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 26342803
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
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
2-[(3R)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-[(3R)-oxolan-3-yl]acetamide
CID 42345731
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 45197329
(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
(3-hydroxypiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 110928443
(3R)-3-[2-[(3R)-3-acetylpiperidin-1-yl]-2-oxoethyl]-1-cyclopentyl-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42367901
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
N-(cyclobutylmethyl)-2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45196249
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45188587

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 42169373) is (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is XZNFEYOLVJAHMB-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c22-21(23,24)14-4-1-3-13(9-14)20(10-17(28)25-8-2-5-16(27)12-25)11-18(29)26(19(20)30)15-6-7-15/h1,3-4,9,15-16,27H,2,5-8,10-12H2/t16-,20-/m0/s1.
What are the key properties of (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 424.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42169373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).