2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C21H27FN3O+ — CID 8704079

IUPAC2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26FN3O/c1-17(18-5-3-2-4-6-18)15-23-21(26)16-24-11-13-25(14-12-24)20-9-7-19(22)8-10-20/h2-10,17H,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyADFMALJWPZZCJO-QGZVFWFLSA-O
MW356.47 g/mol
LogP1.45
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 8704079) has the molecular formula C21H27FN3O+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID8704079
Molecular FormulaC21H27FN3O+
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26FN3O/c1-17(18-5-3-2-4-6-18)15-23-21(26)16-24-11-13-25(14-12-24)20-9-7-19(22)8-10-20/h2-10,17H,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyADFMALJWPZZCJO-QGZVFWFLSA-O
XLogP1.45
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8744416
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 8704079) is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is C[C@H](CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is ADFMALJWPZZCJO-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26FN3O/c1-17(18-5-3-2-4-6-18)15-23-21(26)16-24-11-13-25(14-12-24)20-9-7-19(22)8-10-20/h2-10,17H,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 356.47 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8704079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).