N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

C16H27F3N4O4 — CID 177015854

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CCC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H17NO4.C5H4F3N3.C2H6/c1-2-8(12)10-5-7-9(13)6(11)3-4-14-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-7,9,11,13H,2-5H2,1H3,(H,10,12);1-2H,(H2,9,11);1-2H3
InChIKeyQTMMKWOQXVPMJC-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.13
Rot. Bonds3

About N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015854) has the molecular formula C16H27F3N4O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015854
Molecular FormulaC16H27F3N4O4
Molecular Weight396.41 g/mol
Exact Mass396.20
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CCC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H17NO4.C5H4F3N3.C2H6/c1-2-8(12)10-5-7-9(13)6(11)3-4-14-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-7,9,11,13H,2-5H2,1H3,(H,10,12);1-2H,(H2,9,11);1-2H3
InChIKeyQTMMKWOQXVPMJC-UHFFFAOYSA-N
XLogP1.13
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[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-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221296
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-[[2-[2-[2-[2-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221297
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-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221301
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-[[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 167221302
3-[2-[[2-[2-[2-[2-(butan-2-ylamino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-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]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 167221304
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
2-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221417
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 177015854) is N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is CC.CCC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is QTMMKWOQXVPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C5H4F3N3.C2H6/c1-2-8(12)10-5-7-9(13)6(11)3-4-14-7;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-7,9,11,13H,2-5H2,1H3,(H,10,12);1-2H,(H2,9,11);1-2H3.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 396.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]propanamide;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).