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

C23H22F3N3O3S — CID 171558098

IUPAC(3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCSc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-33-16-8-6-14(7-9-16)13-2-4-15(5-3-13)22-20(21(31)17(30)12-32-22)29-19-11-27-10-18(28-19)23(24,25)26/h2-11,17,20-22,30-31H,12H2,1H3,(H,28,29)/t17-,20+,21-,22+/m0/s1
InChIKeyILLPOYUNWOBUCT-KVJIRVJXSA-N
MW477.51 g/mol
LogP4.16
Rot. Bonds5

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

(3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558098) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558098
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name(3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCSc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-33-16-8-6-14(7-9-16)13-2-4-15(5-3-13)22-20(21(31)17(30)12-32-22)29-19-11-27-10-18(28-19)23(24,25)26/h2-11,17,20-22,30-31H,12H2,1H3,(H,28,29)/t17-,20+,21-,22+/m0/s1
InChIKeyILLPOYUNWOBUCT-KVJIRVJXSA-N
XLogP4.16
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903
(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556968
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
CID 171557311
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557594
(3S,4R,5R,6R)-6-(4-propan-2-ylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557860
(3S,4R,5R,6R)-6-[4-(aminomethyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557890
(3S,4R,5R,6R)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557898
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558043

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558098) is (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CSc1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is ILLPOYUNWOBUCT-KVJIRVJXSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-33-16-8-6-14(7-9-16)13-2-4-15(5-3-13)22-20(21(31)17(30)12-32-22)29-19-11-27-10-18(28-19)23(24,25)26/h2-11,17,20-22,30-31H,12H2,1H3,(H,28,29)/t17-,20+,21-,22+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 477.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-[4-(4-methylsulfanylphenyl)phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).