8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one

C23H29F3N2O3 — CID 66551684

IUPAC8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCC1(C)CCC(=O)N1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H29F3N2O3/c1-20(2)8-7-18(29)28(20)15-22(31)11-9-21(10-12-22)13-14-27(19(21)30)17-5-3-16(4-6-17)23(24,25)26/h3-6,31H,7-15H2,1-2H3
InChIKeyOWUWJFYFMMLLJQ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.13
Rot. Bonds3

About 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one

8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66551684) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66551684
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCC1(C)CCC(=O)N1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H29F3N2O3/c1-20(2)8-7-18(29)28(20)15-22(31)11-9-21(10-12-22)13-14-27(19(21)30)17-5-3-16(4-6-17)23(24,25)26/h3-6,31H,7-15H2,1-2H3
InChIKeyOWUWJFYFMMLLJQ-UHFFFAOYSA-N
XLogP4.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66551684) is 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one is CC1(C)CCC(=O)N1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is OWUWJFYFMMLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-20(2)8-7-18(29)28(20)15-22(31)11-9-21(10-12-22)13-14-27(19(21)30)17-5-3-16(4-6-17)23(24,25)26/h3-6,31H,7-15H2,1-2H3.
What are the key properties of 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 438.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66551684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).