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

C21H26F3NO3 — CID 164710500

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1OC(F)(F)F
InChIInChI=1S/C21H26F3NO3/c1-13-7-14(3-4-17(13)28-21(22,23)24)15-5-6-20(10-15)11-25(12-20)18(26)16-8-19(2,27)9-16/h3-4,7,15-16,27H,5-6,8-12H2,1-2H3
InChIKeyCPXYSAZLQYZKAO-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.15
Rot. Bonds3

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

(3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 164710500) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID164710500
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1OC(F)(F)F
InChIInChI=1S/C21H26F3NO3/c1-13-7-14(3-4-17(13)28-21(22,23)24)15-5-6-20(10-15)11-25(12-20)18(26)16-8-19(2,27)9-16/h3-4,7,15-16,27H,5-6,8-12H2,1-2H3
InChIKeyCPXYSAZLQYZKAO-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 164710500) is (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1OC(F)(F)F.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is CPXYSAZLQYZKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-13-7-14(3-4-17(13)28-21(22,23)24)15-5-6-20(10-15)11-25(12-20)18(26)16-8-19(2,27)9-16/h3-4,7,15-16,27H,5-6,8-12H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 397.44 g/mol, XLogP of 4.15, 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-[3-methyl-4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 164710500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).