(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

C14H20F3N3O4 — CID 72938419

IUPAC(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESOCCO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2
InChIInChI=1S/C14H20F3N3O4/c15-14(16,17)12-18-11(24-19-12)8-20-3-1-13(2-4-20)9(22)7-10(13)23-6-5-21/h9-10,21-22H,1-8H2/t9-,10+/m1/s1
InChIKeyQOYXYJVVODJINI-ZJUUUORDSA-N
MW351.33 g/mol
LogP0.81
Rot. Bonds5

About (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 72938419) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID72938419
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Name(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESOCCO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2
InChIInChI=1S/C14H20F3N3O4/c15-14(16,17)12-18-11(24-19-12)8-20-3-1-13(2-4-20)9(22)7-10(13)23-6-5-21/h9-10,21-22H,1-8H2/t9-,10+/m1/s1
InChIKeyQOYXYJVVODJINI-ZJUUUORDSA-N
XLogP0.81
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (CID 72938419) is (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is OCCO[C@H]1C[C@@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2.
What is the InChIKey of (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is QOYXYJVVODJINI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c15-14(16,17)12-18-11(24-19-12)8-20-3-1-13(2-4-20)9(22)7-10(13)23-6-5-21/h9-10,21-22H,1-8H2/t9-,10+/m1/s1.
What are the key properties of (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 351.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(2-hydroxyethoxy)-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 72938419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).