2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide

C18H23BrFN3O3 — CID 55792700

IUPAC2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCC(C)C(=O)N1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C18H23BrFN3O3/c1-12(2)18(26)23-9-7-22(8-10-23)16(24)5-6-21-17(25)14-11-13(20)3-4-15(14)19/h3-4,11-12H,5-10H2,1-2H3,(H,21,25)
InChIKeyVUBJESVHJVVAPV-UHFFFAOYSA-N
MW428.30 g/mol
LogP2.03
Rot. Bonds5

About 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 55792700) has the molecular formula C18H23BrFN3O3 and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID55792700
Molecular FormulaC18H23BrFN3O3
Molecular Weight428.30 g/mol
Exact Mass427.09
IUPAC Name2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCC(C)C(=O)N1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C18H23BrFN3O3/c1-12(2)18(26)23-9-7-22(8-10-23)16(24)5-6-21-17(25)14-11-13(20)3-4-15(14)19/h3-4,11-12H,5-10H2,1-2H3,(H,21,25)
InChIKeyVUBJESVHJVVAPV-UHFFFAOYSA-N
XLogP2.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493
5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide (CID 55792700) is 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide is CC(C)C(=O)N1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is VUBJESVHJVVAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O3/c1-12(2)18(26)23-9-7-22(8-10-23)16(24)5-6-21-17(25)14-11-13(20)3-4-15(14)19/h3-4,11-12H,5-10H2,1-2H3,(H,21,25).
What are the key properties of 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 428.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55792700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).