1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one

C22H26F3N3O4 — CID 178008346

IUPAC1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H26F3N3O4/c1-12(2)15(29)8-5-13-3-6-14(7-4-13)21-19(20(31)16(30)11-32-21)28-18-10-26-9-17(27-18)22(23,24)25/h3-4,6-7,9-10,12,16,19-21,30-31H,5,8,11H2,1-2H3,(H,27,28)/t16-,19+,20-,21+/m0/s1
InChIKeyCYQZQGDDDMXABF-NASSWSRMSA-N
MW453.46 g/mol
LogP2.93
Rot. Bonds7

About 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one

1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one (PubChem CID 178008346) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one
PubChem CID178008346
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H26F3N3O4/c1-12(2)15(29)8-5-13-3-6-14(7-4-13)21-19(20(31)16(30)11-32-21)28-18-10-26-9-17(27-18)22(23,24)25/h3-4,6-7,9-10,12,16,19-21,30-31H,5,8,11H2,1-2H3,(H,27,28)/t16-,19+,20-,21+/m0/s1
InChIKeyCYQZQGDDDMXABF-NASSWSRMSA-N
XLogP2.93
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one 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

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
(2R,3R,4R,5S)-2-benzyl-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982733
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
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
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(2R,3R,4R,6R)-6-phenyl-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171556883
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556893

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one?
The IUPAC name of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one (CID 178008346) is 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one?
The canonical SMILES for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one is CC(C)C(=O)CCc1ccc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one?
The InChIKey is CYQZQGDDDMXABF-NASSWSRMSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-12(2)15(29)8-5-13-3-6-14(7-4-13)21-19(20(31)16(30)11-32-21)28-18-10-26-9-17(27-18)22(23,24)25/h3-4,6-7,9-10,12,16,19-21,30-31H,5,8,11H2,1-2H3,(H,27,28)/t16-,19+,20-,21+/m0/s1.
What are the key properties of 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one?
1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one has a molecular weight of 453.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one is sourced from PubChem (CID 178008346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).