6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C21H26F3N3O4 — CID 171556950

IUPAC6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC=C/C(C)=C(/C=C\CC)\N=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1
InChIInChI=1S/C21H26F3N3O4/c1-5-7-8-14(12(3)6-2)26-13(4)19-20(18(29)15(28)11-30-19)31-17-10-25-9-16(27-17)21(22,23)24/h6-10,15,18-20,28-29H,2,5,11H2,1,3-4H3/b8-7-,14-12-,26-13+
InChIKeyGASCQBTZQOTXTD-RFPFTEMXSA-N
MW441.45 g/mol
LogP3.25
Rot. Bonds7

About 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171556950) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171556950
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESC=C/C(C)=C(/C=C\CC)\N=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1
InChIInChI=1S/C21H26F3N3O4/c1-5-7-8-14(12(3)6-2)26-13(4)19-20(18(29)15(28)11-30-19)31-17-10-25-9-16(27-17)21(22,23)24/h6-10,15,18-20,28-29H,2,5,11H2,1,3-4H3/b8-7-,14-12-,26-13+
InChIKeyGASCQBTZQOTXTD-RFPFTEMXSA-N
XLogP3.25
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
CID 171556949
(2R,3R,4S,5S)-2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557582
ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558199
(2R,3R,4S,5S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558692
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558767
2-Propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 176953258
(2R,3R,4S)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 176953451
2-Butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 176953573
2-Butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;methanol
CID 177015202
Methanol;2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 177015264
ethane;6-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 178007775

Frequently Asked Questions

What is the IUPAC name of 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171556950) is 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is C=C/C(C)=C(/C=C\CC)\N=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1.
What is the InChIKey of 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is GASCQBTZQOTXTD-RFPFTEMXSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-5-7-8-14(12(3)6-2)26-13(4)19-20(18(29)15(28)11-30-19)31-17-10-25-9-16(27-17)21(22,23)24/h6-10,15,18-20,28-29H,2,5,11H2,1,3-4H3/b8-7-,14-12-,26-13+.
What are the key properties of 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 441.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).