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

C22H33F3N4O3 — CID 167221414

IUPAC(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC1CCC(C2CCCC2)CC1
InChIInChI=1S/C22H33F3N4O3/c23-22(24,25)18-10-26-11-19(29-18)28-16-12-32-17(21(31)20(16)30)9-27-15-7-5-14(6-8-15)13-3-1-2-4-13/h10-11,13-17,20-21,27,30-31H,1-9,12H2,(H,28,29)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyFZGISRIKTCUVAP-WRRNKXNVSA-N
MW458.53 g/mol
LogP2.74
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221414) has the molecular formula C22H33F3N4O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221414
Molecular FormulaC22H33F3N4O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Name(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC1CCC(C2CCCC2)CC1
InChIInChI=1S/C22H33F3N4O3/c23-22(24,25)18-10-26-11-19(29-18)28-16-12-32-17(21(31)20(16)30)9-27-15-7-5-14(6-8-15)13-3-1-2-4-13/h10-11,13-17,20-21,27,30-31H,1-9,12H2,(H,28,29)/t14?,15?,16-,17+,20+,21-/m0/s1
InChIKeyFZGISRIKTCUVAP-WRRNKXNVSA-N
XLogP2.74
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]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 (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221414) is (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC1CCC(C2CCCC2)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FZGISRIKTCUVAP-WRRNKXNVSA-N. The full InChI is InChI=1S/C22H33F3N4O3/c23-22(24,25)18-10-26-11-19(29-18)28-16-12-32-17(21(31)20(16)30)9-27-15-7-5-14(6-8-15)13-3-1-2-4-13/h10-11,13-17,20-21,27,30-31H,1-9,12H2,(H,28,29)/t14?,15?,16-,17+,20+,21-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 458.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).