2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

C24H25F3N4O4S — CID 155851162

About 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155851162) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 155851162
• Molecular Formula: C24H25F3N4O4S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1ccccc1)C1(CCN(Cc3ccsc3)CC1)CC2
• InChI: InChI=1S/C22H24N4O2S.C2HF3O2/c27-19-20(28)26(15-17-4-2-1-3-5-17)23-21-22(9-12-25(19)21)7-10-24(11-8-22)14-18-6-13-29-16-18;3-2(4,5)1(6)7/h1-6,13,16H,7-12,14-15H2;(H,6,7)
• InChIKey: UOHDGWKBRSNCQO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 97.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155851162) is 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1ccccc1)C1(CCN(Cc3ccsc3)CC1)CC2.

What is the InChIKey of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is UOHDGWKBRSNCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S.C2HF3O2/c27-19-20(28)26(15-17-4-2-1-3-5-17)23-21-22(9-12-25(19)21)7-10-24(11-8-22)14-18-6-13-29-16-18;3-2(4,5)1(6)7/h1-6,13,16H,7-12,14-15H2;(H,6,7).

What are the key properties of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 522.55 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).