[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H27F2NO2 — CID 164710076

IUPAC[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(C(F)F)cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1
InChIInChI=1S/C21H27F2NO2/c1-13-5-15(7-16(6-13)18(22)23)14-3-4-21(10-14)11-24(12-21)19(25)17-8-20(2,26)9-17/h5-7,14,17-18,26H,3-4,8-12H2,1-2H3
InChIKeyUJDYEXGKTBRGTN-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.19
Rot. Bonds3

About [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710076) has the molecular formula C21H27F2NO2 and a molecular weight of 363.45 g/mol. Its IUPAC name is [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710076
Molecular FormulaC21H27F2NO2
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(C(F)F)cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1
InChIInChI=1S/C21H27F2NO2/c1-13-5-15(7-16(6-13)18(22)23)14-3-4-21(10-14)11-24(12-21)19(25)17-8-20(2,26)9-17/h5-7,14,17-18,26H,3-4,8-12H2,1-2H3
InChIKeyUJDYEXGKTBRGTN-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710076) is [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is Cc1cc(C(F)F)cc(C2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1.
What is the InChIKey of [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is UJDYEXGKTBRGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO2/c1-13-5-15(7-16(6-13)18(22)23)14-3-4-21(10-14)11-24(12-21)19(25)17-8-20(2,26)9-17/h5-7,14,17-18,26H,3-4,8-12H2,1-2H3.
What are the key properties of [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 363.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(difluoromethyl)-5-methylphenyl]-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).