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

C21H33F3N4O3 — CID 178008352

IUPAC(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol
SMILESCC(C)C1CCN(CCCC2C[C@@H](Oc3ncc(C(F)(F)F)nc3N)[C@@H](O)CO2)CC1
InChIInChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-15-10-17(16(29)12-30-15)31-20-19(25)27-18(11-26-20)21(22,23)24/h11,13-17,29H,3-10,12H2,1-2H3,(H2,25,27)/t15?,16-,17+/m0/s1
InChIKeyDYLZBLHLKBJPAO-LRUHZDSUSA-N
MW446.51 g/mol
LogP3.12
Rot. Bonds7

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

(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol (PubChem CID 178008352) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol
PubChem CID178008352
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol
SMILESCC(C)C1CCN(CCCC2C[C@@H](Oc3ncc(C(F)(F)F)nc3N)[C@@H](O)CO2)CC1
InChIInChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-15-10-17(16(29)12-30-15)31-20-19(25)27-18(11-26-20)21(22,23)24/h11,13-17,29H,3-10,12H2,1-2H3,(H2,25,27)/t15?,16-,17+/m0/s1
InChIKeyDYLZBLHLKBJPAO-LRUHZDSUSA-N
XLogP3.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-[(3-Propan-2-ylazepan-1-yl)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 176953274
(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 176953569
(2R,3R,4R)-2-[[(4-aminocyclohexyl)amino]methyl]-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxyoxan-3-ol
CID 177015751
(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178007556

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol (CID 178008352) is (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol is CC(C)C1CCN(CCCC2C[C@@H](Oc3ncc(C(F)(F)F)nc3N)[C@@H](O)CO2)CC1.
What is the InChIKey of (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol?
The InChIKey is DYLZBLHLKBJPAO-LRUHZDSUSA-N. The full InChI is InChI=1S/C21H33F3N4O3/c1-13(2)14-5-8-28(9-6-14)7-3-4-15-10-17(16(29)12-30-15)31-20-19(25)27-18(11-26-20)21(22,23)24/h11,13-17,29H,3-10,12H2,1-2H3,(H2,25,27)/t15?,16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol?
(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol has a molecular weight of 446.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol is sourced from PubChem (CID 178008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).