(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone

C21H26F3NO3 — CID 164710482

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CCC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H26F3NO3/c1-13-7-15(21(22,23)24)3-4-17(13)28-16-5-6-20(10-16)11-25(12-20)18(26)14-8-19(2,27)9-14/h3-4,7,14,16,27H,5-6,8-12H2,1-2H3
InChIKeyUCGYLTLJCHZCKM-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.93
Rot. Bonds3

About (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 164710482) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID164710482
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CCC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H26F3NO3/c1-13-7-15(21(22,23)24)3-4-17(13)28-16-5-6-20(10-16)11-25(12-20)18(26)14-8-19(2,27)9-14/h3-4,7,14,16,27H,5-6,8-12H2,1-2H3
InChIKeyUCGYLTLJCHZCKM-UHFFFAOYSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone (CID 164710482) is (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cc(C(F)(F)F)ccc1OC1CCC2(C1)CN(C(=O)C1CC(C)(O)C1)C2.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is UCGYLTLJCHZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-13-7-15(21(22,23)24)3-4-17(13)28-16-5-6-20(10-16)11-25(12-20)18(26)14-8-19(2,27)9-14/h3-4,7,14,16,27H,5-6,8-12H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 397.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 164710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).