(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C21H30F3N3O3 — CID 166975415

IUPAC(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESOC1C(C2CCC(CC3CCC3)CC2)OC[C@H](Nc2cncc(C(F)(F)F)n2)C1O
InChIInChI=1S/C21H30F3N3O3/c22-21(23,24)16-9-25-10-17(27-16)26-15-11-30-20(19(29)18(15)28)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,18-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,18?,19?,20?/m0/s1
InChIKeyVPCCYKHOJFIVCY-OCPBENONSA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds5

About (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 166975415) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID166975415
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESOC1C(C2CCC(CC3CCC3)CC2)OC[C@H](Nc2cncc(C(F)(F)F)n2)C1O
InChIInChI=1S/C21H30F3N3O3/c22-21(23,24)16-9-25-10-17(27-16)26-15-11-30-20(19(29)18(15)28)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,18-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,18?,19?,20?/m0/s1
InChIKeyVPCCYKHOJFIVCY-OCPBENONSA-N
XLogP3.39
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

CID 167221665
CID 167221665
CID 167408590
CID 167408590
CID 167221414
CID 167221414
CID 167221415
CID 167221415
CID 167221471
CID 167221471
CID 167221498
CID 167221498
CID 167221554
CID 167221554
CID 167221555
CID 167221555
CID 167221558
CID 167221558
CID 167221656
CID 167221656
CID 167221671
CID 167221671
CID 167221691
CID 167221691

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 166975415) is (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is OC1C(C2CCC(CC3CCC3)CC2)OC[C@H](Nc2cncc(C(F)(F)F)n2)C1O.
What is the InChIKey of (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VPCCYKHOJFIVCY-OCPBENONSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c22-21(23,24)16-9-25-10-17(27-16)26-15-11-30-20(19(29)18(15)28)14-6-4-13(5-7-14)8-12-2-1-3-12/h9-10,12-15,18-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,18?,19?,20?/m0/s1.
What are the key properties of (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 429.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 166975415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).