1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one

C20H15BrF3NO3 — CID 58915271

IUPAC1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one
SMILESCC(=O)N1C(=O)C(C(=O)c2ccccc2C(F)(F)F)CC1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrF3NO3/c1-11(26)25-17(12-6-8-13(21)9-7-12)10-15(19(25)28)18(27)14-4-2-3-5-16(14)20(22,23)24/h2-9,15,17H,10H2,1H3
InChIKeyQMIKARXYVXKRRK-UHFFFAOYSA-N
MW454.24 g/mol
LogP4.79
Rot. Bonds3

About 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one

1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one (PubChem CID 58915271) has the molecular formula C20H15BrF3NO3 and a molecular weight of 454.24 g/mol. Its IUPAC name is 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one
PubChem CID58915271
Molecular FormulaC20H15BrF3NO3
Molecular Weight454.24 g/mol
Exact Mass453.02
IUPAC Name1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one
SMILESCC(=O)N1C(=O)C(C(=O)c2ccccc2C(F)(F)F)CC1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrF3NO3/c1-11(26)25-17(12-6-8-13(21)9-7-12)10-15(19(25)28)18(27)14-4-2-3-5-16(14)20(22,23)24/h2-9,15,17H,10H2,1H3
InChIKeyQMIKARXYVXKRRK-UHFFFAOYSA-N
XLogP4.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957743
(1-(4-Bromobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906252
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 155535755
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603
2-[(4-Bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11754771
1-(6-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957746
2-[(4-Bromo-2-fluorophenyl)methyl]-6-fluoro-1'-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10412048
N-[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl]acetamide
CID 44561093
N-[(1S)-1-(4-bromophenyl)-2,2-difluoro-3-oxo-3-phenylpropyl]benzamide
CID 139037213
5-bromo-2-(diphenylmethyl)-1H-isoindole-1,3(2H)-dione
CID 1219524
2-(4-Bromobenzyl)isoindoline-1,3-dione
CID 893620

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The IUPAC name of 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one (CID 58915271) is 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The canonical SMILES for 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one is CC(=O)N1C(=O)C(C(=O)c2ccccc2C(F)(F)F)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
The InChIKey is QMIKARXYVXKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3/c1-11(26)25-17(12-6-8-13(21)9-7-12)10-15(19(25)28)18(27)14-4-2-3-5-16(14)20(22,23)24/h2-9,15,17H,10H2,1H3.
What are the key properties of 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one?
1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one has a molecular weight of 454.24 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one is sourced from PubChem (CID 58915271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).