2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide

C22H29FN3O+ — CID 9346465

IUPAC2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
SMILESCCC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O/c1-2-6-21(18-7-4-3-5-8-18)24-22(27)17-25-13-15-26(16-14-25)20-11-9-19(23)10-12-20/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyDICOFVBKRJRBQT-OAQYLSRUSA-O
MW370.49 g/mol
LogP2.19
Rot. Bonds7

About 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide (PubChem CID 9346465) has the molecular formula C22H29FN3O+ and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
PubChem CID9346465
Molecular FormulaC22H29FN3O+
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
SMILESCCC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O/c1-2-6-21(18-7-4-3-5-8-18)24-22(27)17-25-13-15-26(16-14-25)20-11-9-19(23)10-12-20/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyDICOFVBKRJRBQT-OAQYLSRUSA-O
XLogP2.19
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346720
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8691263
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
N-(4-fluorophenyl)-2-[4-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]piperazin-1-yl]acetamide
CID 8719392
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide (CID 9346465) is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide is CCC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide?
The InChIKey is DICOFVBKRJRBQT-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H28FN3O/c1-2-6-21(18-7-4-3-5-8-18)24-22(27)17-25-13-15-26(16-14-25)20-11-9-19(23)10-12-20/h3-5,7-12,21H,2,6,13-17H2,1H3,(H,24,27)/p+1/t21-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide has a molecular weight of 370.49 g/mol, XLogP of 2.19, 7 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-[(1R)-1-phenylbutyl]acetamide is sourced from PubChem (CID 9346465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).