N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C22H23BrFN3O3 — CID 55606205

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)CC2=O)c(F)c1
InChIInChI=1S/C22H23BrFN3O3/c1-13-4-7-19(17(24)8-13)27-11-15(10-21(27)29)22(30)26(3)12-20(28)25-18-6-5-16(23)9-14(18)2/h4-9,15H,10-12H2,1-3H3,(H,25,28)
InChIKeyYEKJZPOXZOFXQS-UHFFFAOYSA-N
MW476.35 g/mol
LogP3.66
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 55606205) has the molecular formula C22H23BrFN3O3 and a molecular weight of 476.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID55606205
Molecular FormulaC22H23BrFN3O3
Molecular Weight476.35 g/mol
Exact Mass475.09
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)CC2=O)c(F)c1
InChIInChI=1S/C22H23BrFN3O3/c1-13-4-7-19(17(24)8-13)27-11-15(10-21(27)29)22(30)26(3)12-20(28)25-18-6-5-16(23)9-14(18)2/h4-9,15H,10-12H2,1-3H3,(H,25,28)
InChIKeyYEKJZPOXZOFXQS-UHFFFAOYSA-N
XLogP3.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8637851
N-(4-bromo-2-fluorophenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152054
(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8620724
2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 125152039
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42946558
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8617656
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46581652
(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075852
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
1-(3,5-difluorophenyl)-N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 55997845
N-[(3-cyanophenyl)methyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 86929622
1-(4-chlorophenyl)-N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 55834695

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 55606205) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)CC2=O)c(F)c1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YEKJZPOXZOFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O3/c1-13-4-7-19(17(24)8-13)27-11-15(10-21(27)29)22(30)26(3)12-20(28)25-18-6-5-16(23)9-14(18)2/h4-9,15H,10-12H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 476.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55606205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).