2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid

C25H28ClF3N2O7 — CID 25012909

About 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 25012909) has the molecular formula C25H28ClF3N2O7 and a molecular weight of 560.95 g/mol. Its IUPAC name is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25012909
• Molecular Formula: C25H28ClF3N2O7
• Molecular Weight: 560.95 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27ClN2O5.C2HF3O2/c1-25-22(29)19-4-3-17(27)11-21(19)30-14-18(28)13-26-8-6-23(7-9-26)12-15-10-16(24)2-5-20(15)31-23;3-2(4,5)1(6)7/h2-5,10-11,18,27-28H,6-9,12-14H2,1H3,(H,25,29);(H,6,7)/t18-;/m1./s1
• InChIKey: BOVUYPNKCPKTKK-GMUIIQOCSA-N
• XLogP: 3.25
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.95
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 25012909) is 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BOVUYPNKCPKTKK-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H27ClN2O5.C2HF3O2/c1-25-22(29)19-4-3-17(27)11-21(19)30-14-18(28)13-26-8-6-23(7-9-26)12-15-10-16(24)2-5-20(15)31-23;3-2(4,5)1(6)7/h2-5,10-11,18,27-28H,6-9,12-14H2,1H3,(H,25,29);(H,6,7)/t18-;/m1./s1.

What are the key properties of 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid?

2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.95 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25012909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).