(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C18H18BrF3N2O5 — CID 171556849

IUPAC(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCc1cc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)ccc1Br
InChIInChI=1S/C18H18BrF3N2O5/c1-9-4-10(2-3-11(9)19)27-7-12-16(25)17(26)13(8-28-12)29-15-6-23-5-14(24-15)18(20,21)22/h2-6,12-13,16-17,25-26H,7-8H2,1H3/t12-,13+,16+,17-/m1/s1
InChIKeyUHIDSQMISHAVDE-OSRSDYAFSA-N
MW479.25 g/mol
LogP2.51
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 171556849) has the molecular formula C18H18BrF3N2O5 and a molecular weight of 479.25 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID171556849
Molecular FormulaC18H18BrF3N2O5
Molecular Weight479.25 g/mol
Exact Mass478.04
IUPAC Name(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCc1cc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)ccc1Br
InChIInChI=1S/C18H18BrF3N2O5/c1-9-4-10(2-3-11(9)19)27-7-12-16(25)17(26)13(8-28-12)29-15-6-23-5-14(24-15)18(20,21)22/h2-6,12-13,16-17,25-26H,7-8H2,1H3/t12-,13+,16+,17-/m1/s1
InChIKeyUHIDSQMISHAVDE-OSRSDYAFSA-N
XLogP2.51
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556577
2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
CID 171556604
2-[(4-Bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
CID 171558070
2-(2-Bromo-5-methoxyphenyl)-1-pyrazin-2-ylethanol
CID 65325199
[6-(4-Bromo-3-methylphenoxy)pyrazin-2-yl]methanol
CID 83135202
3-(4-Bromo-3-methylphenoxy)-2,5-dimethylpyrazine
CID 83139868
2-(4-Bromo-3-methylphenoxy)-3-methylpyrazine
CID 83140443
2-(2-Bromo-5-methoxyphenyl)-1-(5-methylpyrazin-2-yl)ethanol
CID 105100067
[5-(4-Bromo-3-methylphenoxy)pyrazin-2-yl]methanol
CID 107373231
2-(4-Bromo-3,5-dimethylphenoxy)-3-methylpyrazine
CID 107724166
[5-(4-Bromo-3,5-dimethylphenoxy)pyrazin-2-yl]methanol
CID 107725596
[6-(4-Bromo-3,5-dimethylphenoxy)pyrazin-2-yl]methanol
CID 107725615

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 171556849) is (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is Cc1cc(OC[C@H]2OC[C@H](Oc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)ccc1Br.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is UHIDSQMISHAVDE-OSRSDYAFSA-N. The full InChI is InChI=1S/C18H18BrF3N2O5/c1-9-4-10(2-3-11(9)19)27-7-12-16(25)17(26)13(8-28-12)29-15-6-23-5-14(24-15)18(20,21)22/h2-6,12-13,16-17,25-26H,7-8H2,1H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 479.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 171556849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).