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

C17H16F3N3O5 — CID 171558791

IUPAC4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O5/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1
InChIKeyNAHSSYCWFWBFDL-OADPDTJPSA-N
MW399.33 g/mol
LogP1.47
Rot. Bonds4

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

4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid (PubChem CID 171558791) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
PubChem CID171558791
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Name4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O5/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1
InChIKeyNAHSSYCWFWBFDL-OADPDTJPSA-N
XLogP1.47
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
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
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid (CID 171558791) is 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid?
The InChIKey is NAHSSYCWFWBFDL-OADPDTJPSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c18-17(19,20)11-5-21-6-12(22-11)23-13-14(25)10(24)7-28-15(13)8-1-3-9(4-2-8)16(26)27/h1-6,10,13-15,24-25H,7H2,(H,22,23)(H,26,27)/t10-,13+,14-,15+/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid?
4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid has a molecular weight of 399.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid is sourced from PubChem (CID 171558791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).