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

C25H26F3N3O4 — CID 178008609

IUPAC(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)34-14-20-24(33)23(32)19(13-35-20)30-22-12-29-11-21(31-22)25(26,27)28/h3-12,19-20,23-24,32-33H,2,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1
InChIKeySPAFVBOJROLIPJ-TYJFDUFHSA-N
MW489.49 g/mol
LogP3.70
Rot. Bonds7

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

(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 178008609) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID178008609
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)34-14-20-24(33)23(32)19(13-35-20)30-22-12-29-11-21(31-22)25(26,27)28/h3-12,19-20,23-24,32-33H,2,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1
InChIKeySPAFVBOJROLIPJ-TYJFDUFHSA-N
XLogP3.70
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-[3-(Hydroxymethyl)phenyl]pyrazin-2-yl]amino]-3-phenoxypropan-2-ol
CID 172434662
1-Phenoxy-3-[[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]propan-2-ol
CID 172436526
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 142794903
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(dimethylamino)propan-2-ol
CID 142794917
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
CID 142794925
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
CID 142794941
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(2-methylpropylamino)propan-2-ol
CID 142794956
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(methylamino)propan-2-ol
CID 142794996
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-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
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]-N-methylacetamide
CID 167222097
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 178008609) is (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CCc1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(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)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is SPAFVBOJROLIPJ-TYJFDUFHSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)34-14-20-24(33)23(32)19(13-35-20)30-22-12-29-11-21(31-22)25(26,27)28/h3-12,19-20,23-24,32-33H,2,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 489.49 g/mol, XLogP of 3.70, 7 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-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 178008609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).