[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate

C26H28ClF3N2O5 — CID 87658962

About [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87658962) has the molecular formula C26H28ClF3N2O5 and a molecular weight of 540.97 g/mol. Its IUPAC name is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87658962
• Molecular Formula: C26H28ClF3N2O5
• Molecular Weight: 540.97 g/mol
• Exact Mass: 540.16
• IUPAC Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CNC(=O)Cc1ccccc1OC[C@H](CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H28ClF3N2O5/c1-31-23(33)13-17-4-2-3-5-21(17)35-16-20(36-24(34)26(28,29)30)15-32-10-8-25(9-11-32)14-18-12-19(27)6-7-22(18)37-25/h2-7,12,20H,8-11,13-16H2,1H3,(H,31,33)/t20-/m0/s1
• InChIKey: CPXSZUDSDKDKQT-FQEVSTJZSA-N
• XLogP: 3.95
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.97
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate (CID 87658962) is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-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-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate is CNC(=O)Cc1ccccc1OC[C@H](CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)OC(=O)C(F)(F)F.

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

The InChIKey is CPXSZUDSDKDKQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClF3N2O5/c1-31-23(33)13-17-4-2-3-5-21(17)35-16-20(36-24(34)26(28,29)30)15-32-10-8-25(9-11-32)14-18-12-19(27)6-7-22(18)37-25/h2-7,12,20H,8-11,13-16H2,1H3,(H,31,33)/t20-/m0/s1.

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

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 540.97 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 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-[2-[2-(methylamino)-2-oxoethyl]phenoxy]propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87658962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).