8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one

C22H27F3N2O3 — CID 66547868

IUPAC8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C22H27F3N2O3/c23-22(24,25)16-4-6-17(7-5-16)27-14-12-20(19(27)29)8-10-21(30,11-9-20)15-26-13-2-1-3-18(26)28/h4-7,30H,1-3,8-15H2
InChIKeyREOQTRMOISIUKA-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.75
Rot. Bonds3

About 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66547868) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66547868
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C22H27F3N2O3/c23-22(24,25)16-4-6-17(7-5-16)27-14-12-20(19(27)29)8-10-21(30,11-9-20)15-26-13-2-1-3-18(26)28/h4-7,30H,1-3,8-15H2
InChIKeyREOQTRMOISIUKA-UHFFFAOYSA-N
XLogP3.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66547868) is 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is REOQTRMOISIUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c23-22(24,25)16-4-6-17(7-5-16)27-14-12-20(19(27)29)8-10-21(30,11-9-20)15-26-13-2-1-3-18(26)28/h4-7,30H,1-3,8-15H2.
What are the key properties of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 424.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66547868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).