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

C24H24ClF4N3O5 — CID 25161091

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

2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 25161091) has the molecular formula C24H24ClF4N3O5 and a molecular weight of 545.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25161091
• Molecular Formula: C24H24ClF4N3O5
• Molecular Weight: 545.92 g/mol
• Exact Mass: 545.13
• IUPAC Name: 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(COC(C(=O)O)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClFN3O3.C2HF3O2/c1-27-8-6-22(7-9-27,15-2-4-17(24)5-3-15)13-30-20(21(28)29)18-11-16(23)10-14-12-25-26-19(14)18;3-2(4,5)1(6)7/h2-5,10-12,20H,6-9,13H2,1H3,(H,25,26)(H,28,29);(H,6,7)
• InChIKey: VEDXEMOTNRRRTK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.92
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 25161091) is 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid is CN1CCC(COC(C(=O)O)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is VEDXEMOTNRRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3.C2HF3O2/c1-27-8-6-22(7-9-27,15-2-4-17(24)5-3-15)13-30-20(21(28)29)18-11-16(23)10-14-12-25-26-19(14)18;3-2(4,5)1(6)7/h2-5,10-12,20H,6-9,13H2,1H3,(H,25,26)(H,28,29);(H,6,7).

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

2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25161091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).