4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide

C21H28BrFN4O3 — CID 55828074

IUPAC4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NCCC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)c1cc(F)ccc1Br
InChIInChI=1S/C21H28BrFN4O3/c22-18-7-6-15(23)14-17(18)20(29)24-9-8-19(28)26-10-12-27(13-11-26)21(30)25-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,29)(H,25,30)
InChIKeyZUFXFSFJTKXZGO-UHFFFAOYSA-N
MW483.38 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide

4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 55828074) has the molecular formula C21H28BrFN4O3 and a molecular weight of 483.38 g/mol. Its IUPAC name is 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID55828074
Molecular FormulaC21H28BrFN4O3
Molecular Weight483.38 g/mol
Exact Mass482.13
IUPAC Name4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NCCC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)c1cc(F)ccc1Br
InChIInChI=1S/C21H28BrFN4O3/c22-18-7-6-15(23)14-17(18)20(29)24-9-8-19(28)26-10-12-27(13-11-26)21(30)25-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,29)(H,25,30)
InChIKeyZUFXFSFJTKXZGO-UHFFFAOYSA-N
XLogP2.89
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 55792700
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55805759
2-bromo-5-fluoro-N-[3-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 55839305
5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide (CID 55828074) is 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(NCCC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)c1cc(F)ccc1Br.
What is the InChIKey of 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is ZUFXFSFJTKXZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN4O3/c22-18-7-6-15(23)14-17(18)20(29)24-9-8-19(28)26-10-12-27(13-11-26)21(30)25-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,29)(H,25,30).
What are the key properties of 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 483.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 55828074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).