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

C20H23F3N3O+ — CID 8704097

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F3N3O/c1-14(18-7-4-16(22)12-19(18)23)24-20(27)13-25-8-10-26(11-9-25)17-5-2-15(21)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)/p+1/t14-/m1/s1
InChIKeyXKIAQWBQXHYXLM-CQSZACIVSA-O
MW378.42 g/mol
LogP1.69
Rot. Bonds5

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

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8704097) has the molecular formula C20H23F3N3O+ and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8704097
Molecular FormulaC20H23F3N3O+
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F3N3O/c1-14(18-7-4-16(22)12-19(18)23)24-20(27)13-25-8-10-26(11-9-25)17-5-2-15(21)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)/p+1/t14-/m1/s1
InChIKeyXKIAQWBQXHYXLM-CQSZACIVSA-O
XLogP1.69
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
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
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 8591576
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 N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 8704097) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)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(F)cc1F.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is XKIAQWBQXHYXLM-CQSZACIVSA-O. The full InChI is InChI=1S/C20H22F3N3O/c1-14(18-7-4-16(22)12-19(18)23)24-20(27)13-25-8-10-26(11-9-25)17-5-2-15(21)3-6-17/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)/p+1/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 378.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).