6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

C26H26F3N3O5 — CID 69068713

About 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69068713) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 69068713
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)cccc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N3O3.C2HF3O2/c1-14-11-18-20(28)13-24(30-21(18)12-15(14)2)7-9-27(10-8-24)23(29)17-5-4-6-19-22(17)26-16(3)25-19;3-2(4,5)1(6)7/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: UMNDHSUUQVHJKB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (CID 69068713) is 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)cccc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is UMNDHSUUQVHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C2HF3O2/c1-14-11-18-20(28)13-24(30-21(18)12-15(14)2)7-9-27(10-8-24)23(29)17-5-4-6-19-22(17)26-16(3)25-19;3-2(4,5)1(6)7/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?

6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 517.50 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-1'-(2-methyl-1H-benzimidazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69068713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).