3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid

C17H24F3N5O5 — CID 171557785

IUPAC3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N5O5/c18-17(19,20)11-7-21-8-12(22-11)23-14-15(29)10(26)9-30-16(14)25-5-3-24(4-6-25)2-1-13(27)28/h7-8,10,14-16,26,29H,1-6,9H2,(H,22,23)(H,27,28)/t10-,14+,15-,16?/m0/s1
InChIKeySJUXEJCQUSRZDL-GOIJMICXSA-N
MW435.40 g/mol
LogP-0.55
Rot. Bonds6

About 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid

3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 171557785) has the molecular formula C17H24F3N5O5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid
PubChem CID171557785
Molecular FormulaC17H24F3N5O5
Molecular Weight435.40 g/mol
Exact Mass435.17
IUPAC Name3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N5O5/c18-17(19,20)11-7-21-8-12(22-11)23-14-15(29)10(26)9-30-16(14)25-5-3-24(4-6-25)2-1-13(27)28/h7-8,10,14-16,26,29H,1-6,9H2,(H,22,23)(H,27,28)/t10-,14+,15-,16?/m0/s1
InChIKeySJUXEJCQUSRZDL-GOIJMICXSA-N
XLogP-0.55
TPSA131.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-methylpropoxy]propanamide
CID 167221480
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 167221570
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221571
3-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-3-oxopropanoic acid
CID 167221677
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid (CID 171557785) is 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is SJUXEJCQUSRZDL-GOIJMICXSA-N. The full InChI is InChI=1S/C17H24F3N5O5/c18-17(19,20)11-7-21-8-12(22-11)23-14-15(29)10(26)9-30-16(14)25-5-3-24(4-6-25)2-1-13(27)28/h7-8,10,14-16,26,29H,1-6,9H2,(H,22,23)(H,27,28)/t10-,14+,15-,16?/m0/s1.
What are the key properties of 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 435.40 g/mol, XLogP of -0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 171557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).