Skip to content

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

C21H21BrFNO5 — CID 55418387

Data last refreshed: (MolForge compound catalog, from PubChem)

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.