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

C23H29F3N2O4 — CID 58230173

IUPAC8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H29F3N2O4/c24-23(25,26)16-32-18-6-4-17(5-7-18)28-14-12-21(20(28)30)8-10-22(31,11-9-21)15-27-13-2-1-3-19(27)29/h4-7,31H,1-3,8-16H2
InChIKeyBMAAZCICHLBABZ-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.67
Rot. Bonds5

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

8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 58230173) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID58230173
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H29F3N2O4/c24-23(25,26)16-32-18-6-4-17(5-7-18)28-14-12-21(20(28)30)8-10-22(31,11-9-21)15-27-13-2-1-3-19(27)29/h4-7,31H,1-3,8-16H2
InChIKeyBMAAZCICHLBABZ-UHFFFAOYSA-N
XLogP3.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 58230173) is 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1CCCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is BMAAZCICHLBABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c24-23(25,26)16-32-18-6-4-17(5-7-18)28-14-12-21(20(28)30)8-10-22(31,11-9-21)15-27-13-2-1-3-19(27)29/h4-7,31H,1-3,8-16H2.
What are the key properties of 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 454.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-[(2-oxopiperidin-1-yl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58230173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).