5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid

C25H28ClF4N3O4 — CID 25161096

About 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid

5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid (PubChem CID 25161096) has the molecular formula C25H28ClF4N3O4 and a molecular weight of 545.96 g/mol. Its IUPAC name is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid
• PubChem CID: 25161096
• Molecular Formula: C25H28ClF4N3O4
• Molecular Weight: 545.96 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid
• SMILES: COCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cn[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27ClFN3O2.C2HF3O2/c1-28-9-7-23(8-10-28,17-3-5-19(25)6-4-17)15-30-21(14-29-2)20-12-18(24)11-16-13-26-27-22(16)20;3-2(4,5)1(6)7/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: LJDAODGJHRGMTN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid (CID 25161096) is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid is COCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cn[nH]c12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid?

The InChIKey is LJDAODGJHRGMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2.C2HF3O2/c1-28-9-7-23(8-10-28,17-3-5-19(25)6-4-17)15-30-21(14-29-2)20-12-18(24)11-16-13-26-27-22(16)20;3-2(4,5)1(6)7/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid?

5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid has a molecular weight of 545.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25161096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).