(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol

C19H21F3N2O5 — CID 155743582

IUPAC(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H21F3N2O5/c1-2-10-5-11(12-7-24-16(8-23-12)19(20,21)22)3-4-14(10)28-17-6-13(26)18(27)15(9-25)29-17/h3-5,7-8,13,15,17-18,25-27H,2,6,9H2,1H3/t13-,15-,17+,18+/m1/s1
InChIKeyBMZXQUHGFKAWAE-WCZJQEMASA-N
MW414.38 g/mol
LogP1.93
Rot. Bonds5

About (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 155743582) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID155743582
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H21F3N2O5/c1-2-10-5-11(12-7-24-16(8-23-12)19(20,21)22)3-4-14(10)28-17-6-13(26)18(27)15(9-25)29-17/h3-5,7-8,13,15,17-18,25-27H,2,6,9H2,1H3/t13-,15-,17+,18+/m1/s1
InChIKeyBMZXQUHGFKAWAE-WCZJQEMASA-N
XLogP1.93
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 155412739
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652880
2-(hydroxymethyl)-6-(2-methylquinolin-8-yl)oxyoxane-3,4-diol
CID 142590144
2-(hydroxymethyl)-6-[2-[3-(hydroxymethyl)phenyl]phenoxy]oxane-3,4-diol
CID 142590214
(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol
CID 70840799
(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 142823019
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 155743582) is (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol is CCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is BMZXQUHGFKAWAE-WCZJQEMASA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-2-10-5-11(12-7-24-16(8-23-12)19(20,21)22)3-4-14(10)28-17-6-13(26)18(27)15(9-25)29-17/h3-5,7-8,13,15,17-18,25-27H,2,6,9H2,1H3/t13-,15-,17+,18+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 414.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[2-ethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 155743582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).