(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone

C21H26F3NO4 — CID 164710349

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(OC(F)(F)F)c4)CC3)C2)C1
InChIInChI=1S/C21H26F3NO4/c1-19(27)10-14(11-19)18(26)25-12-20(13-25)7-5-15(6-8-20)28-16-3-2-4-17(9-16)29-21(22,23)24/h2-4,9,14-15,27H,5-8,10-13H2,1H3
InChIKeyJTQUEHAVOPDVFM-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.90
Rot. Bonds4

About (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164710349) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164710349
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(OC(F)(F)F)c4)CC3)C2)C1
InChIInChI=1S/C21H26F3NO4/c1-19(27)10-14(11-19)18(26)25-12-20(13-25)7-5-15(6-8-20)28-16-3-2-4-17(9-16)29-21(22,23)24/h2-4,9,14-15,27H,5-8,10-13H2,1H3
InChIKeyJTQUEHAVOPDVFM-UHFFFAOYSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164710349) is (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone is CC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(OC(F)(F)F)c4)CC3)C2)C1.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is JTQUEHAVOPDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-19(27)10-14(11-19)18(26)25-12-20(13-25)7-5-15(6-8-20)28-16-3-2-4-17(9-16)29-21(22,23)24/h2-4,9,14-15,27H,5-8,10-13H2,1H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 413.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[7-[3-(trifluoromethoxy)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164710349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).