N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H26F2N3O2+ — CID 8592392

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C21H25F2N3O2/c1-15(19-7-6-16(22)12-20(19)23)24-21(27)14-25-8-10-26(11-9-25)17-4-3-5-18(13-17)28-2/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyUIXOOADQAXRYBV-OAHLLOKOSA-O
MW390.45 g/mol
LogP1.56
Rot. Bonds6

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8592392) has the molecular formula C21H26F2N3O2+ and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8592392
Molecular FormulaC21H26F2N3O2+
Molecular Weight390.45 g/mol
Exact Mass390.20
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C21H25F2N3O2/c1-15(19-7-6-16(22)12-20(19)23)24-21(27)14-25-8-10-26(11-9-25)17-4-3-5-18(13-17)28-2/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyUIXOOADQAXRYBV-OAHLLOKOSA-O
XLogP1.56
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592393
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8592298
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592588
N-(4-chloro-2-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592500
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
N-[1-(2,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 42907068

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8592392) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1cccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is UIXOOADQAXRYBV-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H25F2N3O2/c1-15(19-7-6-16(22)12-20(19)23)24-21(27)14-25-8-10-26(11-9-25)17-4-3-5-18(13-17)28-2/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 390.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8592392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).