2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide

C22H26FN3O2 — CID 78511668

IUPAC2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-16(2)20(24-21(27)18-10-6-7-11-19(18)23)22(28)26-14-12-25(13-15-26)17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,24,27)
InChIKeyAATPYAXLOVUUEG-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.93
Rot. Bonds5

About 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide

2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide (PubChem CID 78511668) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
PubChem CID78511668
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-16(2)20(24-21(27)18-10-6-7-11-19(18)23)22(28)26-14-12-25(13-15-26)17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,24,27)
InChIKeyAATPYAXLOVUUEG-UHFFFAOYSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55656681
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 38083662
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 33309510
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
2,4-dichloro-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24665615
N-[1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 86877505
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120746574

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide (CID 78511668) is 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide?
The InChIKey is AATPYAXLOVUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16(2)20(24-21(27)18-10-6-7-11-19(18)23)22(28)26-14-12-25(13-15-26)17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,24,27).
What are the key properties of 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide?
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 78511668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).