[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate

C18H21F3N2O5 — CID 171556723

IUPAC[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
SMILESC=C/C=C\C(=N/C)OC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21F3N2O5/c1-3-4-7-14(22-2)27-9-11-16(24)17(25)12(10-26-11)28-15-8-5-6-13(23-15)18(19,20)21/h3-8,11-12,16-17,24-25H,1,9-10H2,2H3/b7-4-,22-14+/t11-,12+,16+,17-/m1/s1
InChIKeyGKEXJBMGTGOCRA-QCSXRFMSSA-N
MW402.37 g/mol
LogP1.76
Rot. Bonds6

About [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate

[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate (PubChem CID 171556723) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
PubChem CID171556723
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
SMILESC=C/C=C\C(=N/C)OC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21F3N2O5/c1-3-4-7-14(22-2)27-9-11-16(24)17(25)12(10-26-11)28-15-8-5-6-13(23-15)18(19,20)21/h3-8,11-12,16-17,24-25H,1,9-10H2,2H3/b7-4-,22-14+/t11-,12+,16+,17-/m1/s1
InChIKeyGKEXJBMGTGOCRA-QCSXRFMSSA-N
XLogP1.76
TPSA93.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate with MolForge

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Related Compounds

(6-(2-(2-(2-Methoxyethoxy)ethoxy)ethoxy)pyridin-2-yl)methanol
CID 104564147
3-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenol
CID 172433299
2-(2-Phenoxyethoxy)-6-(trifluoromethyl)pyridine
CID 172434774
2-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-methylpyridine
CID 166449996
(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
(Z)-2-(hex-3-en-1-yloxy)-6-(trifluoromethyl)pyridine
CID 168011282
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
2-[2-(2-Fluoroethoxy)ethoxy]-6-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]pyridine
CID 11014057
6-Phenoxy-alpha-(trifluoromethyl)-2-pyridinemethanol
CID 15592688
(1R)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethanol
CID 15592689
(S)-(+)-6-Phenoxy-alpha-trifluoromethyl-2-pyridinemethanol
CID 15592690
8-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]octan-1-ol
CID 18946528

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate (CID 171556723) is [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate is C=C/C=C\C(=N/C)OC[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate?
The InChIKey is GKEXJBMGTGOCRA-QCSXRFMSSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-3-4-7-14(22-2)27-9-11-16(24)17(25)12(10-26-11)28-15-8-5-6-13(23-15)18(19,20)21/h3-8,11-12,16-17,24-25H,1,9-10H2,2H3/b7-4-,22-14+/t11-,12+,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate?
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate has a molecular weight of 402.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate is sourced from PubChem (CID 171556723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).