(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H18F3N3O4 — CID 171558510

IUPAC(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccccc1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)13-6-21-7-14(23-13)22-11-8-27-12(16(25)15(11)24)9-26-10-4-2-1-3-5-10/h1-7,11-12,15-16,24-25H,8-9H2,(H,22,23)/t11-,12+,15+,16-/m0/s1
InChIKeyUFMRDSYJNCESDN-OJDYBEQGSA-N
MW385.34 g/mol
LogP1.48
Rot. Bonds5

About (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558510) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558510
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccccc1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)13-6-21-7-14(23-13)22-11-8-27-12(16(25)15(11)24)9-26-10-4-2-1-3-5-10/h1-7,11-12,15-16,24-25H,8-9H2,(H,22,23)/t11-,12+,15+,16-/m0/s1
InChIKeyUFMRDSYJNCESDN-OJDYBEQGSA-N
XLogP1.48
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

US10273225, Example 28
CID 118309426
US10273225, Example 27
CID 118309445
(5-(4-(2,4-Difluorophenoxyl)piperidin-1-yl)-6-(isopropylamino)pyrazine-2,3-diyl)dimethanol
CID 90037826
1-[5-[4-(2,4-Difluorophenoxy)piperidin-1-yl]-3-(1-hydroxyethyl)-6-(propan-2-ylamino)pyrazin-2-yl]ethanol
CID 90038705
1-[6-[4-(2,4-Difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-5-(propan-2-ylamino)pyrazin-2-yl]ethanol
CID 118308528
1-[5-[4-(2,4-Difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]ethanol
CID 118308568
2-[3-(2-Ethoxy-4-fluorophenoxy)piperidin-1-yl]-6-methylpyrazine
CID 156551560
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 167221486
(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetate
CID 167221717
(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221748
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
N-[(3aS,4R,7S,7aR)-4-[(3-methoxy-N-methylanilino)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222001

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558510) is (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is UFMRDSYJNCESDN-OJDYBEQGSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)13-6-21-7-14(23-13)22-11-8-27-12(16(25)15(11)24)9-26-10-4-2-1-3-5-10/h1-7,11-12,15-16,24-25H,8-9H2,(H,22,23)/t11-,12+,15+,16-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 385.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).