2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C26H25F7N4O5 — CID 117073178

About 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073178) has the molecular formula C26H25F7N4O5 and a molecular weight of 606.50 g/mol. Its IUPAC name is 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117073178
• Molecular Formula: C26H25F7N4O5
• Molecular Weight: 606.50 g/mol
• Exact Mass: 606.17
• IUPAC Name: 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cncc2cccc(N3CCN(C(=O)C(N)c4ccc(F)cc4)CC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23FN4O.2C2HF3O2/c1-15-13-25-14-17-3-2-4-19(20(15)17)26-9-11-27(12-10-26)22(28)21(24)16-5-7-18(23)8-6-16;2*3-2(4,5)1(6)7/h2-8,13-14,21H,9-12,24H2,1H3;2*(H,6,7)
• InChIKey: OSRBEBUSNGWBGZ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 137.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 117073178) is 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is Cc1cncc2cccc(N3CCN(C(=O)C(N)c4ccc(F)cc4)CC3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OSRBEBUSNGWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.2C2HF3O2/c1-15-13-25-14-17-3-2-4-19(20(15)17)26-9-11-27(12-10-26)22(28)21(24)16-5-7-18(23)8-6-16;2*3-2(4,5)1(6)7/h2-8,13-14,21H,9-12,24H2,1H3;2*(H,6,7).

What are the key properties of 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 606.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).