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

C13H18F3N3O3 — CID 133128505

IUPAC(1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@@H]1C[C@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2
InChIInChI=1S/C13H18F3N3O3/c1-21-9-6-8(20)12(9)2-4-19(5-3-12)7-10-17-11(18-22-10)13(14,15)16/h8-9,20H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyNFILINZSQYHXCY-DTWKUNHWSA-N
MW321.30 g/mol
LogP1.45
Rot. Bonds3

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

(1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133128505) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID133128505
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name(1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@@H]1C[C@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2
InChIInChI=1S/C13H18F3N3O3/c1-21-9-6-8(20)12(9)2-4-19(5-3-12)7-10-17-11(18-22-10)13(14,15)16/h8-9,20H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyNFILINZSQYHXCY-DTWKUNHWSA-N
XLogP1.45
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (CID 133128505) is (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is CO[C@@H]1C[C@H](O)C12CCN(Cc1nc(C(F)(F)F)no1)CC2.
What is the InChIKey of (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is NFILINZSQYHXCY-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-21-9-6-8(20)12(9)2-4-19(5-3-12)7-10-17-11(18-22-10)13(14,15)16/h8-9,20H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 321.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methoxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133128505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).