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

C20H26F4N2O4 — CID 66548207

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

8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66548207) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
• PubChem CID: 66548207
• Molecular Formula: C20H26F4N2O4
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.18
• IUPAC Name: 8-(2-fluoroethoxymethyl)-8-hydroxy-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)(COCCF)CC3)C2=O)cn1)C(F)(F)F
• InChI: InChI=1S/C20H26F4N2O4/c1-14(20(22,23)24)30-16-3-2-15(12-25-16)26-10-8-18(17(26)27)4-6-19(28,7-5-18)13-29-11-9-21/h2-3,12,14,28H,4-11,13H2,1H3/t14-,18?,19?/m0/s1
• InChIKey: KJGFPRVHPPISPG-YCMKEVRSSA-N
• XLogP: 3.43
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 66548207) is 8-(2-fluoroethoxymethyl)-8-hydroxy-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-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-(2-fluoroethoxymethyl)-8-hydroxy-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)(COCCF)CC3)C2=O)cn1)C(F)(F)F.

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

The InChIKey is KJGFPRVHPPISPG-YCMKEVRSSA-N. The full InChI is InChI=1S/C20H26F4N2O4/c1-14(20(22,23)24)30-16-3-2-15(12-25-16)26-10-8-18(17(26)27)4-6-19(28,7-5-18)13-29-11-9-21/h2-3,12,14,28H,4-11,13H2,1H3/t14-,18?,19?/m0/s1.

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

8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 434.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-fluoroethoxymethyl)-8-hydroxy-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66548207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).