[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C26H27F4N5O3 — CID 155842463

About [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155842463) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155842463
• Molecular Formula: C26H27F4N5O3
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CCC3(CC2)CN(C)Cc2nnc(-c4ccc(F)cc4)n23)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26FN5O.C2HF3O2/c1-17-3-5-19(6-4-17)23(31)29-13-11-24(12-14-29)16-28(2)15-21-26-27-22(30(21)24)18-7-9-20(25)10-8-18;3-2(4,5)1(6)7/h3-10H,11-16H2,1-2H3;(H,6,7)
• InChIKey: XBBNLYUSCBTXBC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155842463) is [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC3(CC2)CN(C)Cc2nnc(-c4ccc(F)cc4)n23)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XBBNLYUSCBTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O.C2HF3O2/c1-17-3-5-19(6-4-17)23(31)29-13-11-24(12-14-29)16-28(2)15-21-26-27-22(30(21)24)18-7-9-20(25)10-8-18;3-2(4,5)1(6)7/h3-10H,11-16H2,1-2H3;(H,6,7).

What are the key properties of [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 533.53 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).