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

C25H26ClF4N3O5 — CID 67403905

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

methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid (PubChem CID 67403905) has the molecular formula C25H26ClF4N3O5 and a molecular weight of 559.94 g/mol. Its IUPAC name is methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 67403905
• Molecular Formula: C25H26ClF4N3O5
• Molecular Weight: 559.94 g/mol
• Exact Mass: 559.15
• IUPAC Name: methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cn[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25ClFN3O3.C2HF3O2/c1-28-9-7-23(8-10-28,16-3-5-18(25)6-4-16)14-31-21(22(29)30-2)19-12-17(24)11-15-13-26-27-20(15)19;3-2(4,5)1(6)7/h3-6,11-13,21H,7-10,14H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: LHQBBRRSSKPSHU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid (CID 67403905) is methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is LHQBBRRSSKPSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3.C2HF3O2/c1-28-9-7-23(8-10-28,16-3-5-18(25)6-4-16)14-31-21(22(29)30-2)19-12-17(24)11-15-13-26-27-20(15)19;3-2(4,5)1(6)7/h3-6,11-13,21H,7-10,14H2,1-2H3,(H,26,27);(H,6,7).

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

methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 559.94 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67403905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).