N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide

C13H17F2NO4 — CID 140922985

IUPACN-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C[C@H](O)CO)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-7(18)16-12(5-9(19)6-17)13(20)10-4-8(14)2-3-11(10)15/h2-4,9,12-13,17,19-20H,5-6H2,1H3,(H,16,18)/t9-,12-,13+/m0/s1
InChIKeyXMMOHJUIWPWKDJ-TVYUQYBPSA-N
MW289.28 g/mol
LogP0.25
Rot. Bonds6

About N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide

N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide (PubChem CID 140922985) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
PubChem CID140922985
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC NameN-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C[C@H](O)CO)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-7(18)16-12(5-9(19)6-17)13(20)10-4-8(14)2-3-11(10)15/h2-4,9,12-13,17,19-20H,5-6H2,1H3,(H,16,18)/t9-,12-,13+/m0/s1
InChIKeyXMMOHJUIWPWKDJ-TVYUQYBPSA-N
XLogP0.25
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[2-acetamido-1-(2,5-difluorophenyl)-4,5-dihydroxypentyl] acetate
CID 135350892
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
CID 82349399
N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide
CID 140922980
methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
CID 82349423
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
CID 82349409
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
4-(2,5-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414806
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
2-bromo-1-(2,5-difluorophenyl)propan-1-ol
CID 116863317
4-(cyclopropylamino)-5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 82349437

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide?
The IUPAC name of N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide (CID 140922985) is N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide?
The canonical SMILES for N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide is CC(=O)N[C@@H](C[C@H](O)CO)[C@H](O)c1cc(F)ccc1F.
What is the InChIKey of N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide?
The InChIKey is XMMOHJUIWPWKDJ-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-7(18)16-12(5-9(19)6-17)13(20)10-4-8(14)2-3-11(10)15/h2-4,9,12-13,17,19-20H,5-6H2,1H3,(H,16,18)/t9-,12-,13+/m0/s1.
What are the key properties of N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide?
N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide has a molecular weight of 289.28 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide is sourced from PubChem (CID 140922985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).