[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H28F3N5O3S — CID 166084209

About [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084209) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084209
• Molecular Formula: C24H28F3N5O3S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.19
• IUPAC Name: [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)cc1
• InChI: InChI=1S/C24H28F3N5O3S/c1-36(34,35)19-4-2-16(3-5-19)6-17-7-22(8-17)11-30(12-22)21(33)31-13-23(14-31)9-18(10-23)32-15-28-20(29-32)24(25,26)27/h2-5,15,17-18H,6-14H2,1H3
• InChIKey: INYSAKAXJRPGOJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084209) is [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)cc1.

What is the InChIKey of [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is INYSAKAXJRPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-36(34,35)19-4-2-16(3-5-19)6-17-7-22(8-17)11-30(12-22)21(33)31-13-23(14-31)9-18(10-23)32-15-28-20(29-32)24(25,26)27/h2-5,15,17-18H,6-14H2,1H3.

What are the key properties of [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 523.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).