2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C23H25F4N3O5S — CID 155844317

About 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155844317) has the molecular formula C23H25F4N3O5S and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155844317
• Molecular Formula: C23H25F4N3O5S
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3(CN(c4ccccc4)C(=O)CN3C)C2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24FN3O3S.C2HF3O2/c1-16-8-9-18(12-19(16)22)29(27,28)24-11-10-21(14-24)15-25(20(26)13-23(21)2)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,12H,10-11,13-15H2,1-2H3;(H,6,7)
• InChIKey: ARRKWBLNTNRRBP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155844317) is 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CCC3(CN(c4ccccc4)C(=O)CN3C)C2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is ARRKWBLNTNRRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S.C2HF3O2/c1-16-8-9-18(12-19(16)22)29(27,28)24-11-10-21(14-24)15-25(20(26)13-23(21)2)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,12H,10-11,13-15H2,1-2H3;(H,6,7).

What are the key properties of 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).