methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine

C19H30F3N5O6 — CID 171556592

IUPACmethyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCOC(=O)CCCCCNC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H26N2O6.C5H4F3N3/c1-21-12(18)5-3-2-4-7-15-14(20)16-9-11-13(19)10(17)6-8-22-11;6-5(7,8)3-1-10-2-4(9)11-3/h10-11,13,17,19H,2-9H2,1H3,(H2,15,16,20);1-2H,(H2,9,11)
InChIKeyCHHKOGJRISVQMN-UHFFFAOYSA-N
MW481.47 g/mol
LogP0.61
Rot. Bonds8

About methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine

methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556592) has the molecular formula C19H30F3N5O6 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Namemethyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556592
Molecular FormulaC19H30F3N5O6
Molecular Weight481.47 g/mol
Exact Mass481.21
IUPAC Namemethyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCOC(=O)CCCCCNC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H26N2O6.C5H4F3N3/c1-21-12(18)5-3-2-4-7-15-14(20)16-9-11-13(19)10(17)6-8-22-11;6-5(7,8)3-1-10-2-4(9)11-3/h10-11,13,17,19H,2-9H2,1H3,(H2,15,16,20);1-2H,(H2,9,11)
InChIKeyCHHKOGJRISVQMN-UHFFFAOYSA-N
XLogP0.61
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

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,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(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
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
CID 167221728
2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-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]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 167221734
2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]propan-2-yl]amino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221735
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine (CID 171556592) is methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine is COC(=O)CCCCCNC(=O)NCC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CHHKOGJRISVQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6.C5H4F3N3/c1-21-12(18)5-3-2-4-7-15-14(20)16-9-11-13(19)10(17)6-8-22-11;6-5(7,8)3-1-10-2-4(9)11-3/h10-11,13,17,19H,2-9H2,1H3,(H2,15,16,20);1-2H,(H2,9,11).
What are the key properties of methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?
methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 481.47 g/mol, XLogP of 0.61, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).