1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C28H29F7N4O6S — CID 155825513

About 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825513) has the molecular formula C28H29F7N4O6S and a molecular weight of 682.62 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825513
• Molecular Formula: C28H29F7N4O6S
• Molecular Weight: 682.62 g/mol
• Exact Mass: 682.17
• IUPAC Name: 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27FN4O2S.2C2HF3O2/c1-32(30,31)29-16-15-28-22(20-5-3-2-4-6-20)17-26-23(28)24(29)11-13-27(14-12-24)18-19-7-9-21(25)10-8-19;2*3-2(4,5)1(6)7/h2-10,17H,11-16,18H2,1H3;2*(H,6,7)
• InChIKey: KDAYHCWJTLXIHT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 133.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155825513) is 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KDAYHCWJTLXIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S.2C2HF3O2/c1-32(30,31)29-16-15-28-22(20-5-3-2-4-6-20)17-26-23(28)24(29)11-13-27(14-12-24)18-19-7-9-21(25)10-8-19;2*3-2(4,5)1(6)7/h2-10,17H,11-16,18H2,1H3;2*(H,6,7).

What are the key properties of 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 682.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).