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

C23H22F3N3O4 — CID 171558333

IUPAC(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)19-10-27-11-20(29-19)28-17-12-33-18(22(31)21(17)30)13-32-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,17-18,21-22,30-31H,12-13H2,(H,28,29)/t17-,18+,21+,22-/m0/s1
InChIKeyDEEPSQRLYBZFCS-KKXYHZGYSA-N
MW461.44 g/mol
LogP3.14
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558333) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558333
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)19-10-27-11-20(29-19)28-17-12-33-18(22(31)21(17)30)13-32-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,17-18,21-22,30-31H,12-13H2,(H,28,29)/t17-,18+,21+,22-/m0/s1
InChIKeyDEEPSQRLYBZFCS-KKXYHZGYSA-N
XLogP3.14
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.14
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-[[3-[3,5-Bis(trifluoromethyl)phenyl]pyrazin-2-yl]amino]-3-phenoxypropan-2-ol
CID 132457051
(2,6-Difluorophenyl)-[[5-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]pyrazin-2-yl]amino]methanol
CID 123934573
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 142794903
3-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]propane-1,2-diol
CID 142794915
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558333) is (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is DEEPSQRLYBZFCS-KKXYHZGYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)19-10-27-11-20(29-19)28-17-12-33-18(22(31)21(17)30)13-32-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,17-18,21-22,30-31H,12-13H2,(H,28,29)/t17-,18+,21+,22-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 461.44 g/mol, XLogP of 3.14, 6 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-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).