2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid

C20H22F3N3O7 — CID 167221970

IUPAC2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(COC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22F3N3O7/c21-20(22,23)15-5-24-6-16(26-15)25-13-8-33-14(19(30)18(13)29)9-31-7-11-1-3-12(4-2-11)32-10-17(27)28/h1-6,13-14,18-19,29-30H,7-10H2,(H,25,26)(H,27,28)/t13-,14+,18+,19-/m0/s1
InChIKeyAAWFTLYXXOPKLR-RAKLQZGLSA-N
MW473.40 g/mol
LogP1.08
Rot. Bonds9

About 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid

2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid (PubChem CID 167221970) has the molecular formula C20H22F3N3O7 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
PubChem CID167221970
Molecular FormulaC20H22F3N3O7
Molecular Weight473.40 g/mol
Exact Mass473.14
IUPAC Name2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(COC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22F3N3O7/c21-20(22,23)15-5-24-6-16(26-15)25-13-8-33-14(19(30)18(13)29)9-31-7-11-1-3-12(4-2-11)32-10-17(27)28/h1-6,13-14,18-19,29-30H,7-10H2,(H,25,26)(H,27,28)/t13-,14+,18+,19-/m0/s1
InChIKeyAAWFTLYXXOPKLR-RAKLQZGLSA-N
XLogP1.08
TPSA143.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid (CID 167221970) is 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid is O=C(O)COc1ccc(COC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid?
The InChIKey is AAWFTLYXXOPKLR-RAKLQZGLSA-N. The full InChI is InChI=1S/C20H22F3N3O7/c21-20(22,23)15-5-24-6-16(26-15)25-13-8-33-14(19(30)18(13)29)9-31-7-11-1-3-12(4-2-11)32-10-17(27)28/h1-6,13-14,18-19,29-30H,7-10H2,(H,25,26)(H,27,28)/t13-,14+,18+,19-/m0/s1.
What are the key properties of 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid?
2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid has a molecular weight of 473.40 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 167221970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).