(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C27H40F3N3O3 — CID 167221656

IUPAC(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CC2CC(CCC3CCC(C4CCCC4)C3)C2)[C@@H]1O
InChIInChI=1S/C27H40F3N3O3/c28-27(29,30)23-13-31-14-24(33-23)32-21-15-36-22(26(35)25(21)34)12-18-9-17(10-18)6-5-16-7-8-20(11-16)19-3-1-2-4-19/h13-14,16-22,25-26,34-35H,1-12,15H2,(H,32,33)/t16?,17?,18?,20?,21-,22?,25+,26-/m0/s1
InChIKeyXFGUNPOUHDAYLL-ZLSKYZGGSA-N
MW511.63 g/mol
LogP5.20
Rot. Bonds8

About (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221656) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221656
Molecular FormulaC27H40F3N3O3
Molecular Weight511.63 g/mol
Exact Mass511.30
IUPAC Name(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CC2CC(CCC3CCC(C4CCCC4)C3)C2)[C@@H]1O
InChIInChI=1S/C27H40F3N3O3/c28-27(29,30)23-13-31-14-24(33-23)32-21-15-36-22(26(35)25(21)34)12-18-9-17(10-18)6-5-16-7-8-20(11-16)19-3-1-2-4-19/h13-14,16-22,25-26,34-35H,1-12,15H2,(H,32,33)/t16?,17?,18?,20?,21-,22?,25+,26-/m0/s1
InChIKeyXFGUNPOUHDAYLL-ZLSKYZGGSA-N
XLogP5.20
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221656) is (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CC2CC(CCC3CCC(C4CCCC4)C3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is XFGUNPOUHDAYLL-ZLSKYZGGSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c28-27(29,30)23-13-31-14-24(33-23)32-21-15-36-22(26(35)25(21)34)12-18-9-17(10-18)6-5-16-7-8-20(11-16)19-3-1-2-4-19/h13-14,16-22,25-26,34-35H,1-12,15H2,(H,32,33)/t16?,17?,18?,20?,21-,22?,25+,26-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 511.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).