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

C20H24F2N3O2+ — CID 8529056

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O2/c1-14(16-7-6-15(21)12-17(16)22)23-20(27)13-24-8-10-25(11-9-24)18-4-2-3-5-19(18)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,23,27)/p+1/t14-/m0/s1
InChIKeyVCLMNUQQABQDDH-AWEZNQCLSA-O
MW376.43 g/mol
LogP1.25
Rot. Bonds5

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8529056) has the molecular formula C20H24F2N3O2+ and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8529056
Molecular FormulaC20H24F2N3O2+
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O2/c1-14(16-7-6-15(21)12-17(16)22)23-20(27)13-24-8-10-25(11-9-24)18-4-2-3-5-19(18)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,23,27)/p+1/t14-/m0/s1
InChIKeyVCLMNUQQABQDDH-AWEZNQCLSA-O
XLogP1.25
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8529056) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is VCLMNUQQABQDDH-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H23F2N3O2/c1-14(16-7-6-15(21)12-17(16)22)23-20(27)13-24-8-10-25(11-9-24)18-4-2-3-5-19(18)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,23,27)/p+1/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 376.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8529056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).