(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C21H26F3NO3 — CID 164710033

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1cc(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H26F3NO3/c1-19(27)9-15(10-19)18(26)25-11-20(12-25)7-14(8-20)5-13-3-4-16(21(22,23)24)17(6-13)28-2/h3-4,6,14-15,27H,5,7-12H2,1-2H3
InChIKeyVIJQVTQAJWTNKN-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.66
Rot. Bonds4

About (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 164710033) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID164710033
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1cc(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H26F3NO3/c1-19(27)9-15(10-19)18(26)25-11-20(12-25)7-14(8-20)5-13-3-4-16(21(22,23)24)17(6-13)28-2/h3-4,6,14-15,27H,5,7-12H2,1-2H3
InChIKeyVIJQVTQAJWTNKN-UHFFFAOYSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.66
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-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 164710033) is (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is COc1cc(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1C(F)(F)F.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is VIJQVTQAJWTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-19(27)9-15(10-19)18(26)25-11-20(12-25)7-14(8-20)5-13-3-4-16(21(22,23)24)17(6-13)28-2/h3-4,6,14-15,27H,5,7-12H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 397.44 g/mol, XLogP of 3.66, 4 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-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 164710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).