4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid

C23H20F3N3O5 — CID 171557513

IUPAC4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F3N3O5/c24-23(25,26)17-9-27-10-18(28-17)29-19-20(31)16(30)11-34-21(19)14-5-1-12(2-6-14)13-3-7-15(8-4-13)22(32)33/h1-10,16,19-21,30-31H,11H2,(H,28,29)(H,32,33)/t16-,19+,20-,21+/m0/s1
InChIKeyRXALFFMYLNBZAL-NASSWSRMSA-N
MW475.42 g/mol
LogP3.13
Rot. Bonds5

About 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid

4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid (PubChem CID 171557513) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
PubChem CID171557513
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F3N3O5/c24-23(25,26)17-9-27-10-18(28-17)29-19-20(31)16(30)11-34-21(19)14-5-1-12(2-6-14)13-3-7-15(8-4-13)22(32)33/h1-10,16,19-21,30-31H,11H2,(H,28,29)(H,32,33)/t16-,19+,20-,21+/m0/s1
InChIKeyRXALFFMYLNBZAL-NASSWSRMSA-N
XLogP3.13
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(+/-)-Ethyl 4-(1-((5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoate
CID 67983601
Methyl 4-[1-[5-[[(8-fluoro-9-methylcyclonona-1,6,8-trien-1-yl)-hydroxymethyl]amino]pyrazin-2-yl]cyclopropyl]benzoate
CID 124011767
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
[4-(cyclobutylmethyl)phenyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 169660835
lithium;benzyl 6-oxohexanoate;(2S,3R,4S)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]pentane-2,3-diol
CID 171556560
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
N-[(3,4-dihydroxyoxan-2-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556590
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid (CID 171557513) is 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(-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 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid?
The InChIKey is RXALFFMYLNBZAL-NASSWSRMSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c24-23(25,26)17-9-27-10-18(28-17)29-19-20(31)16(30)11-34-21(19)14-5-1-12(2-6-14)13-3-7-15(8-4-13)22(32)33/h1-10,16,19-21,30-31H,11H2,(H,28,29)(H,32,33)/t16-,19+,20-,21+/m0/s1.
What are the key properties of 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid?
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid has a molecular weight of 475.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 171557513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).