(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C22H27F3N2O4 — CID 26274608

IUPAC(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@](CC(=O)N2CCC(COC)CC2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H27F3N2O4/c1-3-27-19(29)13-21(20(27)30,16-5-4-6-17(11-16)22(23,24)25)12-18(28)26-9-7-15(8-10-26)14-31-2/h4-6,11,15H,3,7-10,12-14H2,1-2H3/t21-/m1/s1
InChIKeyMEJQGOSIALTBGG-OAQYLSRUSA-N
MW440.46 g/mol
LogP3.00
Rot. Bonds6

About (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 26274608) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID26274608
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@](CC(=O)N2CCC(COC)CC2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H27F3N2O4/c1-3-27-19(29)13-21(20(27)30,16-5-4-6-17(11-16)22(23,24)25)12-18(28)26-9-7-15(8-10-26)14-31-2/h4-6,11,15H,3,7-10,12-14H2,1-2H3/t21-/m1/s1
InChIKeyMEJQGOSIALTBGG-OAQYLSRUSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 26274608) is (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@](CC(=O)N2CCC(COC)CC2)(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is MEJQGOSIALTBGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-3-27-19(29)13-21(20(27)30,16-5-4-6-17(11-16)22(23,24)25)12-18(28)26-9-7-15(8-10-26)14-31-2/h4-6,11,15H,3,7-10,12-14H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 440.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 26274608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).