8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

C21H25F6NO4 — CID 52911576

About 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52911576) has the molecular formula C21H25F6NO4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
• PubChem CID: 52911576
• Molecular Formula: C21H25F6NO4
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.17
• IUPAC Name: 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
• SMILES: CO[C@H](c1ccc(N2CCC3(CCC(O)(COCC(F)(F)F)CC3)C2=O)cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F6NO4/c1-31-16(21(25,26)27)14-2-4-15(5-3-14)28-11-10-18(17(28)29)6-8-19(30,9-7-18)12-32-13-20(22,23)24/h2-5,16,30H,6-13H2,1H3/t16-,18?,19?/m1/s1
• InChIKey: SWFZQKDMTGCSPZ-IPJUCJBFSA-N
• XLogP: 4.54
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?

The IUPAC name of 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 52911576) is 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is CO[C@H](c1ccc(N2CCC3(CCC(O)(COCC(F)(F)F)CC3)C2=O)cc1)C(F)(F)F.

What is the InChIKey of 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?

The InChIKey is SWFZQKDMTGCSPZ-IPJUCJBFSA-N. The full InChI is InChI=1S/C21H25F6NO4/c1-31-16(21(25,26)27)14-2-4-15(5-3-14)28-11-10-18(17(28)29)6-8-19(30,9-7-18)12-32-13-20(22,23)24/h2-5,16,30H,6-13H2,1H3/t16-,18?,19?/m1/s1.

What are the key properties of 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?

8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 469.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).