1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione

C11H12F3NO5 — CID 159459992

IUPAC1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione
SMILESO=C1CC(=O)N([C@@H]2C[C@@H](O)[C@H](CO)O2)C=C1C(F)(F)F
InChIInChI=1S/C11H12F3NO5/c12-11(13,14)5-3-15(9(19)1-6(5)17)10-2-7(18)8(4-16)20-10/h3,7-8,10,16,18H,1-2,4H2/t7-,8+,10+/m1/s1
InChIKeyXLFCFEQRXWUGEE-WEDXCCLWSA-N
MW295.21 g/mol
LogP-0.30
Rot. Bonds2

About 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione

1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione (PubChem CID 159459992) has the molecular formula C11H12F3NO5 and a molecular weight of 295.21 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione
PubChem CID159459992
Molecular FormulaC11H12F3NO5
Molecular Weight295.21 g/mol
Exact Mass295.07
IUPAC Name1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione
SMILESO=C1CC(=O)N([C@@H]2C[C@@H](O)[C@H](CO)O2)C=C1C(F)(F)F
InChIInChI=1S/C11H12F3NO5/c12-11(13,14)5-3-15(9(19)1-6(5)17)10-2-7(18)8(4-16)20-10/h3,7-8,10,16,18H,1-2,4H2/t7-,8+,10+/m1/s1
InChIKeyXLFCFEQRXWUGEE-WEDXCCLWSA-N
XLogP-0.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;1-[(2S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione
CID 159459988
[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate
CID 161334237
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one
CID 18650317
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
2-hydroxy-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-4-one
CID 177150363
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
CID 172653397
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodopyrrole-2-carbaldehyde
CID 165375329
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-amino-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-5-one
CID 10922258
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione?
The IUPAC name of 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione (CID 159459992) is 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione.
What is the SMILES notation for 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione?
The canonical SMILES for 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione is O=C1CC(=O)N([C@@H]2C[C@@H](O)[C@H](CO)O2)C=C1C(F)(F)F.
What is the InChIKey of 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione?
The InChIKey is XLFCFEQRXWUGEE-WEDXCCLWSA-N. The full InChI is InChI=1S/C11H12F3NO5/c12-11(13,14)5-3-15(9(19)1-6(5)17)10-2-7(18)8(4-16)20-10/h3,7-8,10,16,18H,1-2,4H2/t7-,8+,10+/m1/s1.
What are the key properties of 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione?
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione has a molecular weight of 295.21 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyridine-2,4-dione is sourced from PubChem (CID 159459992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).