[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate

C26H24ClF3N2O4 — CID 69440628

About [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69440628) has the molecular formula C26H24ClF3N2O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69440628
• Molecular Formula: C26H24ClF3N2O4
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.14
• IUPAC Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H](COc1cccc2ncccc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O4/c27-18-6-7-22-17(13-18)14-25(36-22)8-11-32(12-9-25)15-19(35-24(33)26(28,29)30)16-34-23-5-1-4-21-20(23)3-2-10-31-21/h1-7,10,13,19H,8-9,11-12,14-16H2/t19-/m0/s1
• InChIKey: QRUPMTZXNCQLCT-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate (CID 69440628) is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate is O=C(O[C@H](COc1cccc2ncccc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)C(F)(F)F.

What is the InChIKey of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is QRUPMTZXNCQLCT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClF3N2O4/c27-18-6-7-22-17(13-18)14-25(36-22)8-11-32(12-9-25)15-19(35-24(33)26(28,29)30)16-34-23-5-1-4-21-20(23)3-2-10-31-21/h1-7,10,13,19H,8-9,11-12,14-16H2/t19-/m0/s1.

What are the key properties of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate?

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 520.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).