(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

C20H25F3N2O3 — CID 164710113

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(C(F)(F)F)n4)CC3)C2)C1
InChIInChI=1S/C20H25F3N2O3/c1-18(27)9-13(10-18)17(26)25-11-19(12-25)7-5-14(6-8-19)28-16-4-2-3-15(24-16)20(21,22)23/h2-4,13-14,27H,5-12H2,1H3
InChIKeyWSIUDAYXZFFTBP-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.41
Rot. Bonds3

About (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164710113) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164710113
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(C(F)(F)F)n4)CC3)C2)C1
InChIInChI=1S/C20H25F3N2O3/c1-18(27)9-13(10-18)17(26)25-11-19(12-25)7-5-14(6-8-19)28-16-4-2-3-15(24-16)20(21,22)23/h2-4,13-14,27H,5-12H2,1H3
InChIKeyWSIUDAYXZFFTBP-UHFFFAOYSA-N
XLogP3.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.41
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-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164710113) is (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is CC1(O)CC(C(=O)N2CC3(CCC(Oc4cccc(C(F)(F)F)n4)CC3)C2)C1.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is WSIUDAYXZFFTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-18(27)9-13(10-18)17(26)25-11-19(12-25)7-5-14(6-8-19)28-16-4-2-3-15(24-16)20(21,22)23/h2-4,13-14,27H,5-12H2,1H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 398.43 g/mol, XLogP of 3.41, 3 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-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164710113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).