3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide

C23H24F6N6O2S — CID 166084047

About 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide

3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide (PubChem CID 166084047) has the molecular formula C23H24F6N6O2S and a molecular weight of 562.54 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide.

Molecular Properties

• Compound Name: 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide
• PubChem CID: 166084047
• Molecular Formula: C23H24F6N6O2S
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide
• SMILES: O=C(N1CC2(CC(NS(=O)c3cccc(C(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
• InChI: InChI=1S/C23H24F6N6O2S/c24-22(25,26)14-2-1-3-17(4-14)38(37)32-15-5-20(6-15)9-33(10-20)19(36)34-11-21(12-34)7-16(8-21)35-13-30-18(31-35)23(27,28)29/h1-4,13,15-16,32H,5-12H2
• InChIKey: WNAWETRETRWPQW-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide?

The IUPAC name of 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide (CID 166084047) is 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide.

What is the SMILES notation for 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide?

The canonical SMILES for 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide is O=C(N1CC2(CC(NS(=O)c3cccc(C(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.

What is the InChIKey of 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide?

The InChIKey is WNAWETRETRWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N6O2S/c24-22(25,26)14-2-1-3-17(4-14)38(37)32-15-5-20(6-15)9-33(10-20)19(36)34-11-21(12-34)7-16(8-21)35-13-30-18(31-35)23(27,28)29/h1-4,13,15-16,32H,5-12H2.

What are the key properties of 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide?

3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide has a molecular weight of 562.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(trifluoromethyl)-N-[2-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]benzenesulfinamide is sourced from PubChem (CID 166084047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).