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

C20H24BrFN3O+ — CID 8704017

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyFRNYNSBGAVOOCN-OAHLLOKOSA-O
MW421.33 g/mol
LogP2.17
Rot. Bonds5

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

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8704017) has the molecular formula C20H24BrFN3O+ and a molecular weight of 421.33 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8704017
Molecular FormulaC20H24BrFN3O+
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyFRNYNSBGAVOOCN-OAHLLOKOSA-O
XLogP2.17
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
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
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 8704017) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is FRNYNSBGAVOOCN-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 421.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8704017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).