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

C22H25F3N2O4 — CID 26341956

IUPAC(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@](CC(=O)N2CCCC[C@H]2CO)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1
InChIInChI=1S/C22H25F3N2O4/c23-22(24,25)15-5-3-4-14(10-15)21(12-19(30)27(20(21)31)16-7-8-16)11-18(29)26-9-2-1-6-17(26)13-28/h3-5,10,16-17,28H,1-2,6-9,11-13H2/t17-,21-/m0/s1
InChIKeyCWLIKOVXGWJKSI-UWJYYQICSA-N
MW438.45 g/mol
LogP2.63
Rot. Bonds5

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

(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 26341956) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID26341956
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@](CC(=O)N2CCCC[C@H]2CO)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1
InChIInChI=1S/C22H25F3N2O4/c23-22(24,25)15-5-3-4-14(10-15)21(12-19(30)27(20(21)31)16-7-8-16)11-18(29)26-9-2-1-6-17(26)13-28/h3-5,10,16-17,28H,1-2,6-9,11-13H2/t17-,21-/m0/s1
InChIKeyCWLIKOVXGWJKSI-UWJYYQICSA-N
XLogP2.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 26341956) is (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@@](CC(=O)N2CCCC[C@H]2CO)(c2cccc(C(F)(F)F)c2)C(=O)N1C1CC1.
What is the InChIKey of (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is CWLIKOVXGWJKSI-UWJYYQICSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c23-22(24,25)15-5-3-4-14(10-15)21(12-19(30)27(20(21)31)16-7-8-16)11-18(29)26-9-2-1-6-17(26)13-28/h3-5,10,16-17,28H,1-2,6-9,11-13H2/t17-,21-/m0/s1.
What are the key properties of (3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 438.45 g/mol, XLogP of 2.63, 5 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-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 26341956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).