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

C18H27F3N4O3 — CID 171558695

IUPAC(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H27F3N4O3/c1-10-2-4-11(5-3-10)23-6-13-17(27)16(26)12(9-28-13)24-15-8-22-7-14(25-15)18(19,20)21/h7-8,10-13,16-17,23,26-27H,2-6,9H2,1H3,(H,24,25)/t10?,11?,12-,13+,16+,17-/m0/s1
InChIKeyDNGUURHFFXBNHN-IAMKZXBYSA-N
MW404.43 g/mol
LogP1.56
Rot. Bonds5

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

(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558695) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558695
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H27F3N4O3/c1-10-2-4-11(5-3-10)23-6-13-17(27)16(26)12(9-28-13)24-15-8-22-7-14(25-15)18(19,20)21/h7-8,10-13,16-17,23,26-27H,2-6,9H2,1H3,(H,24,25)/t10?,11?,12-,13+,16+,17-/m0/s1
InChIKeyDNGUURHFFXBNHN-IAMKZXBYSA-N
XLogP1.56
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221414
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221415
2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221417
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558695) is (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC1CCC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is DNGUURHFFXBNHN-IAMKZXBYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-10-2-4-11(5-3-10)23-6-13-17(27)16(26)12(9-28-13)24-15-8-22-7-14(25-15)18(19,20)21/h7-8,10-13,16-17,23,26-27H,2-6,9H2,1H3,(H,24,25)/t10?,11?,12-,13+,16+,17-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 404.43 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[(4-methylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).