4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione

C21H17BrF3NO3 — CID 90730809

IUPAC4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(CCc2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrF3NO3/c1-12(27)17-18(14-5-7-16(22)8-6-14)26(20(29)19(17)28)10-9-13-3-2-4-15(11-13)21(23,24)25/h2-8,11,17-18H,9-10H2,1H3
InChIKeyACLLGWZMIHIXFP-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.37
Rot. Bonds5

About 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione

4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione (PubChem CID 90730809) has the molecular formula C21H17BrF3NO3 and a molecular weight of 468.27 g/mol. Its IUPAC name is 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione
PubChem CID90730809
Molecular FormulaC21H17BrF3NO3
Molecular Weight468.27 g/mol
Exact Mass467.03
IUPAC Name4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(CCc2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrF3NO3/c1-12(27)17-18(14-5-7-16(22)8-6-14)26(20(29)19(17)28)10-9-13-3-2-4-15(11-13)21(23,24)25/h2-8,11,17-18H,9-10H2,1H3
InChIKeyACLLGWZMIHIXFP-UHFFFAOYSA-N
XLogP4.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione (CID 90730809) is 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione is CC(=O)C1C(=O)C(=O)N(CCc2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1.
What is the InChIKey of 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione?
The InChIKey is ACLLGWZMIHIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO3/c1-12(27)17-18(14-5-7-16(22)8-6-14)26(20(29)19(17)28)10-9-13-3-2-4-15(11-13)21(23,24)25/h2-8,11,17-18H,9-10H2,1H3.
What are the key properties of 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione?
4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione has a molecular weight of 468.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 90730809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).