(3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid

C24H33F4N3O5S — CID 155856491

About (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid (PubChem CID 155856491) has the molecular formula C24H33F4N3O5S and a molecular weight of 551.60 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155856491
• Molecular Formula: C24H33F4N3O5S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.21
• IUPAC Name: (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1F)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32FN3O3S.C2HF3O2/c1-4-26-21(27)17-14-24(13-16(2)3)15-18(17)22(26)9-11-25(12-10-22)30(28,29)20-8-6-5-7-19(20)23;3-2(4,5)1(6)7/h5-8,16-18H,4,9-15H2,1-3H3;(H,6,7)/t17-,18+;/m0./s1
• InChIKey: ZXGNWCDBIBBOGC-CJRXIRLBSA-N
• XLogP: 3.05
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid (CID 155856491) is (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1F)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZXGNWCDBIBBOGC-CJRXIRLBSA-N. The full InChI is InChI=1S/C22H32FN3O3S.C2HF3O2/c1-4-26-21(27)17-14-24(13-16(2)3)15-18(17)22(26)9-11-25(12-10-22)30(28,29)20-8-6-5-7-19(20)23;3-2(4,5)1(6)7/h5-8,16-18H,4,9-15H2,1-3H3;(H,6,7)/t17-,18+;/m0./s1.

What are the key properties of (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid?

(3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 551.60 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-ethyl-1'-(2-fluorophenyl)sulfonyl-2-(2-methylpropyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).