4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide

C21H20BrF2N3O3 — CID 46413426

IUPAC4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrF2N3O3/c22-16-4-1-14(2-5-16)20(29)25-8-7-19(28)26-9-11-27(12-10-26)21(30)15-3-6-17(23)18(24)13-15/h1-6,13H,7-12H2,(H,25,29)
InChIKeyZBSBIGXOUHIMFM-UHFFFAOYSA-N
MW480.31 g/mol
LogP2.83
Rot. Bonds5

About 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 46413426) has the molecular formula C21H20BrF2N3O3 and a molecular weight of 480.31 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID46413426
Molecular FormulaC21H20BrF2N3O3
Molecular Weight480.31 g/mol
Exact Mass479.07
IUPAC Name4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrF2N3O3/c22-16-4-1-14(2-5-16)20(29)25-8-7-19(28)26-9-11-27(12-10-26)21(30)15-3-6-17(23)18(24)13-15/h1-6,13H,7-12H2,(H,25,29)
InChIKeyZBSBIGXOUHIMFM-UHFFFAOYSA-N
XLogP2.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 38046364
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
4-bromo-N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 39948550
[4-(4-bromophenyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113077272
4-bromo-3-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115595590
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
5-bromo-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 60651347
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747
4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 46653083
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956
[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46472827

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide (CID 46413426) is 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is ZBSBIGXOUHIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N3O3/c22-16-4-1-14(2-5-16)20(29)25-8-7-19(28)26-9-11-27(12-10-26)21(30)15-3-6-17(23)18(24)13-15/h1-6,13H,7-12H2,(H,25,29).
What are the key properties of 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 480.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 46413426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).