2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide

C20H22BrFN4O2 — CID 134351187

IUPAC2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C20H22BrFN4O2/c1-13(24-20(28)15-4-2-3-5-16(15)21)19(27)25-17-12-14(22)6-7-18(17)26-10-8-23-9-11-26/h2-7,12-13,23H,8-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyMIWZRJOLUVUCAQ-UHFFFAOYSA-N
MW449.32 g/mol
LogP2.75
Rot. Bonds5

About 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 134351187) has the molecular formula C20H22BrFN4O2 and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
PubChem CID134351187
Molecular FormulaC20H22BrFN4O2
Molecular Weight449.32 g/mol
Exact Mass448.09
IUPAC Name2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1N1CCNCC1
InChIInChI=1S/C20H22BrFN4O2/c1-13(24-20(28)15-4-2-3-5-16(15)21)19(27)25-17-12-14(22)6-7-18(17)26-10-8-23-9-11-26/h2-7,12-13,23H,8-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyMIWZRJOLUVUCAQ-UHFFFAOYSA-N
XLogP2.75
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
N-[1-oxo-1-(2-piperazin-1-ylanilino)propan-2-yl]-1H-indole-4-carboxamide
CID 134351103
ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 144901009
N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 118296484
2-fluoro-N-[(2S)-1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 51604994
N-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 51605145
N-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]benzamide
CID 18160924
N-[1-(5-fluoro-2-methoxyanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 134351040
2-bromo-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3903943
N-(5-fluoro-2-morpholin-4-ylphenyl)-2-methylbenzamide
CID 113092681
N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 144900945
2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41071797

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide (CID 134351187) is 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1Br)C(=O)Nc1cc(F)ccc1N1CCNCC1.
What is the InChIKey of 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is MIWZRJOLUVUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O2/c1-13(24-20(28)15-4-2-3-5-16(15)21)19(27)25-17-12-14(22)6-7-18(17)26-10-8-23-9-11-26/h2-7,12-13,23H,8-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 449.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 134351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).