N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide

C22H21BrFN3O3 — CID 17493714

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H21BrFN3O3/c1-14-11-16(23)5-8-18(14)26-20(28)13-27(2)22(29)10-9-21-25-12-19(30-21)15-3-6-17(24)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28)
InChIKeyJVFJVEFXVVDCCK-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.58
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide (PubChem CID 17493714) has the molecular formula C22H21BrFN3O3 and a molecular weight of 474.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
PubChem CID17493714
Molecular FormulaC22H21BrFN3O3
Molecular Weight474.33 g/mol
Exact Mass473.08
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H21BrFN3O3/c1-14-11-16(23)5-8-18(14)26-20(28)13-27(2)22(29)10-9-21-25-12-19(30-21)15-3-6-17(24)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28)
InChIKeyJVFJVEFXVVDCCK-UHFFFAOYSA-N
XLogP4.58
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 17438164
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methylphenyl)propanamide
CID 16590316
N-(2-anilino-2-oxoethyl)-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55637742
N-(5-fluoro-2-methylphenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 41356754
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-N-methylpropanamide
CID 36913449
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 41364701
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 27761676
[2-(2-methylanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490358
N-[5-chloro-2-(dimethylamino)phenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 55499098
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17497153
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-(2,4-dibromophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16591578

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide (CID 17493714) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?
The InChIKey is JVFJVEFXVVDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O3/c1-14-11-16(23)5-8-18(14)26-20(28)13-27(2)22(29)10-9-21-25-12-19(30-21)15-3-6-17(24)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide has a molecular weight of 474.33 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide is sourced from PubChem (CID 17493714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).