(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol

C15H21F3N2O4 — CID 178008126

IUPAC(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol
SMILESCC(C)OC[C@H]1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21F3N2O4/c1-8(2)23-7-10-14(22)13(21)9(6-24-10)5-12-19-4-3-11(20-12)15(16,17)18/h3-4,8-10,13-14,21-22H,5-7H2,1-2H3/t9-,10+,13+,14-/m0/s1
InChIKeyTXJCGKJVYARLRT-PJQZNRQZSA-N
MW350.34 g/mol
LogP1.20
Rot. Bonds5

About (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol

(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol (PubChem CID 178008126) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol
PubChem CID178008126
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol
SMILESCC(C)OC[C@H]1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21F3N2O4/c1-8(2)23-7-10-14(22)13(21)9(6-24-10)5-12-19-4-3-11(20-12)15(16,17)18/h3-4,8-10,13-14,21-22H,5-7H2,1-2H3/t9-,10+,13+,14-/m0/s1
InChIKeyTXJCGKJVYARLRT-PJQZNRQZSA-N
XLogP1.20
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171557206
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171558686
(1R*,3S*)-7-[4-(trifluoromethyl)-2-pyrimidinyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72870644
[2-[4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
CID 138609429
[2-[4-(1,4-Dioxan-2-ylmethoxymethyl)-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
CID 138609430
[2-[4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexyl]pyrimidin-4-yl]methanol
CID 138609453
(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221610
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222038
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167447938
(3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167491337
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167524377

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol (CID 178008126) is (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol is CC(C)OC[C@H]1OC[C@H](Cc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol?
The InChIKey is TXJCGKJVYARLRT-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c1-8(2)23-7-10-14(22)13(21)9(6-24-10)5-12-19-4-3-11(20-12)15(16,17)18/h3-4,8-10,13-14,21-22H,5-7H2,1-2H3/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol has a molecular weight of 350.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxane-3,4-diol is sourced from PubChem (CID 178008126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).