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

C20H24F3NO3 — CID 164710098

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C20H24F3NO3/c1-12-5-14(20(21,22)23)3-4-16(12)27-15-8-19(9-15)10-24(11-19)17(25)13-6-18(2,26)7-13/h3-5,13,15,26H,6-11H2,1-2H3
InChIKeyCRLIEURTAQMYPN-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.54
Rot. Bonds3

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

(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 164710098) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID164710098
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C20H24F3NO3/c1-12-5-14(20(21,22)23)3-4-16(12)27-15-8-19(9-15)10-24(11-19)17(25)13-6-18(2,26)7-13/h3-5,13,15,26H,6-11H2,1-2H3
InChIKeyCRLIEURTAQMYPN-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.54
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[3.3]heptan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 164710098) is (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1cc(C(F)(F)F)ccc1OC1CC2(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[3.3]heptan-2-yl]methanone?
The InChIKey is CRLIEURTAQMYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3/c1-12-5-14(20(21,22)23)3-4-16(12)27-15-8-19(9-15)10-24(11-19)17(25)13-6-18(2,26)7-13/h3-5,13,15,26H,6-11H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 383.41 g/mol, XLogP of 3.54, 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[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 164710098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).