[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate

C20H16F3NO4 — CID 155223759

IUPAC[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1CC(=O)N(CCc2ccccc2)C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)15-8-6-14(7-9-15)19(27)28-16-12-17(25)24(18(16)26)11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyRPEJPJCIAPEIFK-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.23
Rot. Bonds5

About [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate

[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 155223759) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID155223759
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1CC(=O)N(CCc2ccccc2)C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO4/c21-20(22,23)15-8-6-14(7-9-15)19(27)28-16-12-17(25)24(18(16)26)11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyRPEJPJCIAPEIFK-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.23
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 [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate (CID 155223759) is [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate is O=C(OC1CC(=O)N(CCc2ccccc2)C1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is RPEJPJCIAPEIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c21-20(22,23)15-8-6-14(7-9-15)19(27)28-16-12-17(25)24(18(16)26)11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate?
[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 391.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155223759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).