(3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid

C26H37F3N4O5 — CID 155869598

About (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155869598) has the molecular formula C26H37F3N4O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155869598
• Molecular Formula: C26H37F3N4O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.27
• IUPAC Name: (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)Nc1cccc(OC)c1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H36N4O3.C2HF3O2/c1-5-28-22(29)20-15-26(14-17(2)3)16-21(20)24(28)9-11-27(12-10-24)23(30)25-18-7-6-8-19(13-18)31-4;3-2(4,5)1(6)7/h6-8,13,17,20-21H,5,9-12,14-16H2,1-4H3,(H,25,30);(H,6,7)/t20-,21+;/m0./s1
• InChIKey: ZKWDXPMIWLZKTH-JUDYQFGCSA-N
• XLogP: 3.76
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid (CID 155869598) is (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)Nc1cccc(OC)c1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZKWDXPMIWLZKTH-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H36N4O3.C2HF3O2/c1-5-28-22(29)20-15-26(14-17(2)3)16-21(20)24(28)9-11-27(12-10-24)23(30)25-18-7-6-8-19(13-18)31-4;3-2(4,5)1(6)7/h6-8,13,17,20-21H,5,9-12,14-16H2,1-4H3,(H,25,30);(H,6,7)/t20-,21+;/m0./s1.

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

(3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-ethyl-N-(3-methoxyphenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).