[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

C21H21BrFNO5 — CID 55418387

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21BrFNO5/c1-13(21(27)24-12-14-3-6-16(23)7-4-14)29-20(26)10-8-18(25)17-11-15(22)5-9-19(17)28-2/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,27)
InChIKeyDBLSDJMGYMILNV-UHFFFAOYSA-N
MW466.30 g/mol
LogP3.81
Rot. Bonds9

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (PubChem CID 55418387) has the molecular formula C21H21BrFNO5 and a molecular weight of 466.30 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
PubChem CID55418387
Molecular FormulaC21H21BrFNO5
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21BrFNO5/c1-13(21(27)24-12-14-3-6-16(23)7-4-14)29-20(26)10-8-18(25)17-11-15(22)5-9-19(17)28-2/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,27)
InChIKeyDBLSDJMGYMILNV-UHFFFAOYSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55734617
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988337
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
CID 10054764

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (CID 55418387) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is COc1ccc(Br)cc1C(=O)CCC(=O)OC(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is DBLSDJMGYMILNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO5/c1-13(21(27)24-12-14-3-6-16(23)7-4-14)29-20(26)10-8-18(25)17-11-15(22)5-9-19(17)28-2/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,27).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 466.30 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 55418387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).