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

C21H26F3NO2 — CID 164710000

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1c(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)cccc1C(F)(F)F
InChIInChI=1S/C21H26F3NO2/c1-13-15(4-3-5-17(13)21(22,23)24)6-14-7-20(8-14)11-25(12-20)18(26)16-9-19(2,27)10-16/h3-5,14,16,27H,6-12H2,1-2H3
InChIKeyDDBLOAKTCXSSHP-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.96
Rot. Bonds3

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

(3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 164710000) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID164710000
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1c(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)cccc1C(F)(F)F
InChIInChI=1S/C21H26F3NO2/c1-13-15(4-3-5-17(13)21(22,23)24)6-14-7-20(8-14)11-25(12-20)18(26)16-9-19(2,27)10-16/h3-5,14,16,27H,6-12H2,1-2H3
InChIKeyDDBLOAKTCXSSHP-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 164710000) is (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1c(CC2CC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)cccc1C(F)(F)F.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is DDBLOAKTCXSSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2/c1-13-15(4-3-5-17(13)21(22,23)24)6-14-7-20(8-14)11-25(12-20)18(26)16-9-19(2,27)10-16/h3-5,14,16,27H,6-12H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 381.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[6-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 164710000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).