2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C20H33F3N4O3 — CID 176953274

IUPAC2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C1CCCCN(CC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H29NO3.C5H4F3N3/c1-11(2)12-5-3-4-7-16(9-12)10-14-15(18)13(17)6-8-19-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-15,17-18H,3-10H2,1-2H3;1-2H,(H2,9,11)
InChIKeyZHUKYIBXMNDUSO-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.33
Rot. Bonds3

About 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 176953274) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID176953274
Molecular FormulaC20H33F3N4O3
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC Name2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C1CCCCN(CC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H29NO3.C5H4F3N3/c1-11(2)12-5-3-4-7-16(9-12)10-14-15(18)13(17)6-8-19-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-15,17-18H,3-10H2,1-2H3;1-2H,(H2,9,11)
InChIKeyZHUKYIBXMNDUSO-UHFFFAOYSA-N
XLogP2.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221414
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221415
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221656
(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221671
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221991
(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222175
(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222182
(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 176953274) is 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is CC(C)C1CCCCN(CC2OCCC(O)C2O)C1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZHUKYIBXMNDUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3.C5H4F3N3/c1-11(2)12-5-3-4-7-16(9-12)10-14-15(18)13(17)6-8-19-14;6-5(7,8)3-1-10-2-4(9)11-3/h11-15,17-18H,3-10H2,1-2H3;1-2H,(H2,9,11).
What are the key properties of 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 434.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 176953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).