1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C22H24BrN3O3 — CID 55673120

IUPAC1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2=O)ccc1Br
InChIInChI=1S/C22H24BrN3O3/c1-13(2)24-22(29)17-6-4-5-7-19(17)25-21(28)15-11-20(27)26(12-15)16-8-9-18(23)14(3)10-16/h4-10,13,15H,11-12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyZWPQISRBIQAAFG-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.89
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 55673120) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID55673120
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2=O)ccc1Br
InChIInChI=1S/C22H24BrN3O3/c1-13(2)24-22(29)17-6-4-5-7-19(17)25-21(28)15-11-20(27)26(12-15)16-8-9-18(23)14(3)10-16/h4-10,13,15H,11-12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyZWPQISRBIQAAFG-UHFFFAOYSA-N
XLogP3.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46436702
1-(4-acetamidophenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120224
(3S)-1-(2-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 29449322
(3R)-1-(2-chlorophenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40976145
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
N-(2-carbamoylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082354
1-(3,4-dimethylphenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17082457
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-cyclopentyl-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17081472
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40655624

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 55673120) is 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1cc(N2CC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is ZWPQISRBIQAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-13(2)24-22(29)17-6-4-5-7-19(17)25-21(28)15-11-20(27)26(12-15)16-8-9-18(23)14(3)10-16/h4-10,13,15H,11-12H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55673120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).