(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

C21H27F3N2O3 — CID 164710532

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(C)(Oc4ccc(C(F)(F)F)cn4)CC3)C2)C1
InChIInChI=1S/C21H27F3N2O3/c1-18(28)9-14(10-18)17(27)26-12-20(13-26)7-5-19(2,6-8-20)29-16-4-3-15(11-25-16)21(22,23)24/h3-4,11,14,28H,5-10,12-13H2,1-2H3
InChIKeyXLHFKCJSLDKKMB-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.80
Rot. Bonds3

About (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164710532) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164710532
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(C)(Oc4ccc(C(F)(F)F)cn4)CC3)C2)C1
InChIInChI=1S/C21H27F3N2O3/c1-18(28)9-14(10-18)17(27)26-12-20(13-26)7-5-19(2,6-8-20)29-16-4-3-15(11-25-16)21(22,23)24/h3-4,11,14,28H,5-10,12-13H2,1-2H3
InChIKeyXLHFKCJSLDKKMB-UHFFFAOYSA-N
XLogP3.80
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.80
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-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164710532) is (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is CC1(O)CC(C(=O)N2CC3(CCC(C)(Oc4ccc(C(F)(F)F)cn4)CC3)C2)C1.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is XLHFKCJSLDKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-18(28)9-14(10-18)17(27)26-12-20(13-26)7-5-19(2,6-8-20)29-16-4-3-15(11-25-16)21(22,23)24/h3-4,11,14,28H,5-10,12-13H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 412.45 g/mol, XLogP of 3.80, 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-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164710532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).