(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C26H27F3N2O4 — CID 171556768

IUPAC(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESCCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C26H27F3N2O4/c1-2-16-6-8-17(9-7-16)18-10-12-19(13-11-18)34-15-21-25(33)24(32)20(14-35-21)30-23-5-3-4-22(31-23)26(27,28)29/h3-13,20-21,24-25,32-33H,2,14-15H2,1H3,(H,30,31)/t20-,21+,24+,25-/m0/s1
InChIKeyGEYCSQLFMMGDEK-JMLJLYKJSA-N
MW488.51 g/mol
LogP4.31
Rot. Bonds7

About (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 171556768) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID171556768
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESCCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C26H27F3N2O4/c1-2-16-6-8-17(9-7-16)18-10-12-19(13-11-18)34-15-21-25(33)24(32)20(14-35-21)30-23-5-3-4-22(31-23)26(27,28)29/h3-13,20-21,24-25,32-33H,2,14-15H2,1H3,(H,30,31)/t20-,21+,24+,25-/m0/s1
InChIKeyGEYCSQLFMMGDEK-JMLJLYKJSA-N
XLogP4.31
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol with MolForge

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Related Compounds

N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
CID 57405732
(1R)-1-phenyl-2-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 57918611
US9656959, Example 91
CID 57406426
N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]formamide
CID 90301807
3-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 91668773
1,1-dimethyl-3-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]urea
CID 91668872
2-hydroxy-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668880
N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668890
US9656959, Example 66
CID 57405555
US10633389, Example 62-1
CID 85472806
US10633389, Example 64-1
CID 85472808
US10633389, Example 658-1a
CID 118881348

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 171556768) is (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is CCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is GEYCSQLFMMGDEK-JMLJLYKJSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-2-16-6-8-17(9-7-16)18-10-12-19(13-11-18)34-15-21-25(33)24(32)20(14-35-21)30-23-5-3-4-22(31-23)26(27,28)29/h3-13,20-21,24-25,32-33H,2,14-15H2,1H3,(H,30,31)/t20-,21+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 488.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).