1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 118746345

About 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)

1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746345) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746345
• Molecular Formula: C22H32F6N4O5
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.23
• IUPAC Name: 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCn2c(C)cnc2C12CCN(C(=O)CC(C)C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N4O.2C2HF3O2/c1-5-21-10-11-22-15(4)13-19-17(22)18(21)6-8-20(9-7-18)16(23)12-14(2)3;2*3-2(4,5)1(6)7/h13-14H,5-12H2,1-4H3;2*(H,6,7)
• InChIKey: ZOOINOWWHIEALC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746345) is 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCn2c(C)cnc2C12CCN(C(=O)CC(C)C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZOOINOWWHIEALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-5-21-10-11-22-15(4)13-19-17(22)18(21)6-8-20(9-7-18)16(23)12-14(2)3;2*3-2(4,5)1(6)7/h13-14H,5-12H2,1-4H3;2*(H,6,7).

What are the key properties of 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-3-methylbutan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).