(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide

C24H32FN3O3 — CID 52946540

IUPAC(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
SMILESCO[C@H](CC(CCN1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O3/c1-31-23(20-7-9-22(25)10-8-20)17-21(24(29)26-30)11-12-27-13-15-28(16-14-27)18-19-5-3-2-4-6-19/h2-10,21,23,30H,11-18H2,1H3,(H,26,29)/t21?,23-/m1/s1
InChIKeyBUAQHXYXWQNBFC-JFGZAKSSSA-N
MW429.54 g/mol
LogP3.23
Rot. Bonds10

About (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide

(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide (PubChem CID 52946540) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide.

Molecular Properties

Compound Name(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
PubChem CID52946540
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
SMILESCO[C@H](CC(CCN1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O3/c1-31-23(20-7-9-22(25)10-8-20)17-21(24(29)26-30)11-12-27-13-15-28(16-14-27)18-19-5-3-2-4-6-19/h2-10,21,23,30H,11-18H2,1H3,(H,26,29)/t21?,23-/m1/s1
InChIKeyBUAQHXYXWQNBFC-JFGZAKSSSA-N
XLogP3.23
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide with MolForge

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Related Compounds

(2s)-6-[(4-Fluorobenzyl)amino]-2-[(2r)-2-(4-Fluorophenyl)-2-Methoxyethyl]-N-Hydroxyhexanamide
CID 54582019
(2s,4r)-2-(2-{[3-(4-Fluoro-3-Methylphenyl)propyl](Methyl)amino}ethyl)-4-(4-Fluorophenyl)-N-Hydroxy-4-Methoxybutanamide
CID 25134297
(S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyethyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582020
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345502
[(5S,7R)-7-(4-fluorophenyl)-5-(hydroxycarbamoyl)-7-methoxyheptyl]-[(4-fluorophenyl)methyl]azanium
CID 72200759
(S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 25164605
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(pyrrolidin-1-yl)ethyl)butanamide
CID 52940940
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-morpholinoethyl)butanamide
CID 52944453
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-2-(2-(3-(hydroxymethyl)piperidin-1-yl)ethyl)-4-methoxybutanamide
CID 52945702
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(4-phenethylpiperazin-1-yl)ethyl)butanamide
CID 52945720
(2s,4r)-2-(2-(Dimethylamino)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52945792
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(4-phenylpiperazin-1-yl)ethyl)butanamide
CID 52946921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide?
The IUPAC name of (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide (CID 52946540) is (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide.
What is the SMILES notation for (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide?
The canonical SMILES for (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide is CO[C@H](CC(CCN1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide?
The InChIKey is BUAQHXYXWQNBFC-JFGZAKSSSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-31-23(20-7-9-22(25)10-8-20)17-21(24(29)26-30)11-12-27-13-15-28(16-14-27)18-19-5-3-2-4-6-19/h2-10,21,23,30H,11-18H2,1H3,(H,26,29)/t21?,23-/m1/s1.
What are the key properties of (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide?
(2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide has a molecular weight of 429.54 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide is sourced from PubChem (CID 52946540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).