[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium

C14H20F3N4O2+ — CID 171558130

IUPAC[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium
SMILESCCN1CC(/C=[N+](\C)c2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H20F3N4O2/c1-3-21-7-9(13(23)10(22)8-21)6-20(2)12-5-18-4-11(19-12)14(15,16)17/h4-6,9-10,13,22-23H,3,7-8H2,1-2H3/q+1/b20-6+/t9?,10-,13+/m0/s1
InChIKeyXVWNWUKYMSVIST-QPQISDGHSA-N
MW333.33 g/mol
LogP0.51
Rot. Bonds3

About [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium

[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium (PubChem CID 171558130) has the molecular formula C14H20F3N4O2+ and a molecular weight of 333.33 g/mol. Its IUPAC name is [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium.

Molecular Properties

Compound Name[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium
PubChem CID171558130
Molecular FormulaC14H20F3N4O2+
Molecular Weight333.33 g/mol
Exact Mass333.15
IUPAC Name[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium
SMILESCCN1CC(/C=[N+](\C)c2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H20F3N4O2/c1-3-21-7-9(13(23)10(22)8-21)6-20(2)12-5-18-4-11(19-12)14(15,16)17/h4-6,9-10,13,22-23H,3,7-8H2,1-2H3/q+1/b20-6+/t9?,10-,13+/m0/s1
InChIKeyXVWNWUKYMSVIST-QPQISDGHSA-N
XLogP0.51
TPSA72.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium?
The IUPAC name of [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium (CID 171558130) is [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium.
What is the SMILES notation for [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium?
The canonical SMILES for [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium is CCN1CC(/C=[N+](\C)c2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium?
The InChIKey is XVWNWUKYMSVIST-QPQISDGHSA-N. The full InChI is InChI=1S/C14H20F3N4O2/c1-3-21-7-9(13(23)10(22)8-21)6-20(2)12-5-18-4-11(19-12)14(15,16)17/h4-6,9-10,13,22-23H,3,7-8H2,1-2H3/q+1/b20-6+/t9?,10-,13+/m0/s1.
What are the key properties of [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium?
[(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium has a molecular weight of 333.33 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-1-ethyl-4,5-dihydroxypiperidin-3-yl]methylidene-methyl-[6-(trifluoromethyl)pyrazin-2-yl]azanium is sourced from PubChem (CID 171558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).