(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium

C12H9F5N3O3+ — CID 177015302

IUPAC(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
SMILESO=C1[C@H](O)C(C#[N+]c2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F
InChIInChI=1S/C12H9F5N3O3/c13-11(14)10-9(22)8(21)5(4-23-10)1-19-7-3-18-2-6(20-7)12(15,16)17/h2-3,5,8,10-11,21H,4H2/q+1/t5?,8-,10+/m1/s1
InChIKeyFDEATDXYVWCVOC-WFUYQRRVSA-N
MW338.21 g/mol
LogP1.67
Rot. Bonds1

About (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium

(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium (PubChem CID 177015302) has the molecular formula C12H9F5N3O3+ and a molecular weight of 338.21 g/mol. Its IUPAC name is (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium.

Molecular Properties

Compound Name(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
PubChem CID177015302
Molecular FormulaC12H9F5N3O3+
Molecular Weight338.21 g/mol
Exact Mass338.06
IUPAC Name(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
SMILESO=C1[C@H](O)C(C#[N+]c2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F
InChIInChI=1S/C12H9F5N3O3/c13-11(14)10-9(22)8(21)5(4-23-10)1-19-7-3-18-2-6(20-7)12(15,16)17/h2-3,5,8,10-11,21H,4H2/q+1/t5?,8-,10+/m1/s1
InChIKeyFDEATDXYVWCVOC-WFUYQRRVSA-N
XLogP1.67
TPSA76.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
CID 167448132

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The IUPAC name of (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium (CID 177015302) is (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium.
What is the SMILES notation for (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The canonical SMILES for (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium is O=C1[C@H](O)C(C#[N+]c2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F.
What is the InChIKey of (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
The InChIKey is FDEATDXYVWCVOC-WFUYQRRVSA-N. The full InChI is InChI=1S/C12H9F5N3O3/c13-11(14)10-9(22)8(21)5(4-23-10)1-19-7-3-18-2-6(20-7)12(15,16)17/h2-3,5,8,10-11,21H,4H2/q+1/t5?,8-,10+/m1/s1.
What are the key properties of (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium?
(4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium has a molecular weight of 338.21 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-(difluoromethyl)-4-hydroxy-5-oxo-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium is sourced from PubChem (CID 177015302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).