2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide

C21H21BrFNO3 — CID 161208780

IUPAC2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
SMILESCC(=O)CNC(=O)C(CC(=O)Cc1ccc(Br)cc1F)Cc1ccccc1
InChIInChI=1S/C21H21BrFNO3/c1-14(25)13-24-21(27)17(9-15-5-3-2-4-6-15)11-19(26)10-16-7-8-18(22)12-20(16)23/h2-8,12,17H,9-11,13H2,1H3,(H,24,27)
InChIKeyUVYOKWBNUYGBHZ-UHFFFAOYSA-N
MW434.31 g/mol
LogP3.65
Rot. Bonds9

About 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide

2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide (PubChem CID 161208780) has the molecular formula C21H21BrFNO3 and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide.

Molecular Properties

Compound Name2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
PubChem CID161208780
Molecular FormulaC21H21BrFNO3
Molecular Weight434.31 g/mol
Exact Mass433.07
IUPAC Name2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
SMILESCC(=O)CNC(=O)C(CC(=O)Cc1ccc(Br)cc1F)Cc1ccccc1
InChIInChI=1S/C21H21BrFNO3/c1-14(25)13-24-21(27)17(9-15-5-3-2-4-6-15)11-19(26)10-16-7-8-18(22)12-20(16)23/h2-8,12,17H,9-11,13H2,1H3,(H,24,27)
InChIKeyUVYOKWBNUYGBHZ-UHFFFAOYSA-N
XLogP3.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
CID 116553131
1-(4-bromo-2-fluorophenyl)-3-(2-bromophenyl)propan-2-one
CID 63410152
methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate
CID 149194183
tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
CID 146927112
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 41138766
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
4-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-fluorobenzamide
CID 34957506
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide?
The IUPAC name of 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide (CID 161208780) is 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide.
What is the SMILES notation for 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide?
The canonical SMILES for 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide is CC(=O)CNC(=O)C(CC(=O)Cc1ccc(Br)cc1F)Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide?
The InChIKey is UVYOKWBNUYGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO3/c1-14(25)13-24-21(27)17(9-15-5-3-2-4-6-15)11-19(26)10-16-7-8-18(22)12-20(16)23/h2-8,12,17H,9-11,13H2,1H3,(H,24,27).
What are the key properties of 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide?
2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide has a molecular weight of 434.31 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide is sourced from PubChem (CID 161208780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).