8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C22H28F3N3O4 — CID 66548206

About 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66548206) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
• PubChem CID: 66548206
• Molecular Formula: C22H28F3N3O4
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.20
• IUPAC Name: 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
• SMILES: C[C@H](Oc1ccc(N2CCC3(CCC(O)(CN4CCCC4=O)CC3)C2=O)cn1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O4/c1-15(22(23,24)25)32-17-5-4-16(13-26-17)28-12-10-20(19(28)30)6-8-21(31,9-7-20)14-27-11-2-3-18(27)29/h4-5,13,15,31H,2-3,6-12,14H2,1H3/t15-,20?,21?/m0/s1
• InChIKey: BZVIQGOMSOMKSC-VUZGARFFSA-N
• XLogP: 3.06
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?

The IUPAC name of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 66548206) is 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is C[C@H](Oc1ccc(N2CCC3(CCC(O)(CN4CCCC4=O)CC3)C2=O)cn1)C(F)(F)F.

What is the InChIKey of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?

The InChIKey is BZVIQGOMSOMKSC-VUZGARFFSA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-15(22(23,24)25)32-17-5-4-16(13-26-17)28-12-10-20(19(28)30)6-8-21(31,9-7-20)14-27-11-2-3-18(27)29/h4-5,13,15,31H,2-3,6-12,14H2,1H3/t15-,20?,21?/m0/s1.

What are the key properties of 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?

8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 455.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66548206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).