(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C21H33F3N4O3 — CID 171557745

IUPAC(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-16-19(20(30)15(29)12-31-16)27-18-11-25-10-17(26-18)21(22,23)24/h10-11,13-16,19-20,29-30H,3-9,12H2,1-2H3,(H,26,27)/t15-,16?,19-,20-/m0/s1
InChIKeyWRRMWUBPSIBKDL-WAWJRMBCSA-N
MW446.51 g/mol
LogP2.54
Rot. Bonds7

About (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557745) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557745
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-16-19(20(30)15(29)12-31-16)27-18-11-25-10-17(26-18)21(22,23)24/h10-11,13-16,19-20,29-30H,3-9,12H2,1-2H3,(H,26,27)/t15-,16?,19-,20-/m0/s1
InChIKeyWRRMWUBPSIBKDL-WAWJRMBCSA-N
XLogP2.54
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557745) is (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)C1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1.
What is the InChIKey of (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is WRRMWUBPSIBKDL-WAWJRMBCSA-N. The full InChI is InChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-16-19(20(30)15(29)12-31-16)27-18-11-25-10-17(26-18)21(22,23)24/h10-11,13-16,19-20,29-30H,3-9,12H2,1-2H3,(H,26,27)/t15-,16?,19-,20-/m0/s1.
What are the key properties of (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 446.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).