8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one

C21H28F3NO3 — CID 58230014

IUPAC8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCOCCCC1(O)CCC2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H28F3NO3/c1-28-14-2-7-20(27)10-8-19(9-11-20)12-13-25(18(19)26)17-5-3-16(4-6-17)15-21(22,23)24/h3-6,27H,2,7-15H2,1H3
InChIKeyAGSWWWKZPUFDGA-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.25
Rot. Bonds6

About 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 58230014) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID58230014
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCOCCCC1(O)CCC2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H28F3NO3/c1-28-14-2-7-20(27)10-8-19(9-11-20)12-13-25(18(19)26)17-5-3-16(4-6-17)15-21(22,23)24/h3-6,27H,2,7-15H2,1H3
InChIKeyAGSWWWKZPUFDGA-UHFFFAOYSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-Hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 60194089
8-Hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66547868
8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 66548036
8-hydroxy-2-[4-[(1S)-3-(2-methylpyrrolidin-1-yl)cyclopentyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 68212577
2-[4-(3,3-Difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
CID 52911351
2-[4-(3,3-Difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one
CID 52911352
8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 52911576
8-Hydroxy-8-propyl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229905
8-Hydroxy-2-[4-(2-methoxyethyl)phenyl]-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
CID 58229914
8-(2,2-difluoroethoxymethyl)-8-hydroxy-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229922
8-(2,2-Difluoroethoxymethyl)-8-hydroxy-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58229930
2-[4-(2,2-Difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one
CID 58229933

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one (CID 58230014) is 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one is COCCCC1(O)CCC2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is AGSWWWKZPUFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-28-14-2-7-20(27)10-8-19(9-11-20)12-13-25(18(19)26)17-5-3-16(4-6-17)15-21(22,23)24/h3-6,27H,2,7-15H2,1H3.
What are the key properties of 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 399.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(3-methoxypropyl)-2-[4-(2,2,2-trifluoroethyl)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58230014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).