[(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate

C28H31ClF3N3O4 — CID 68961527

About [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate

[(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 68961527) has the molecular formula C28H31ClF3N3O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 68961527
• Molecular Formula: C28H31ClF3N3O4
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.20
• IUPAC Name: [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(CN[C@@](C[C@@H]1CCCN1)(OC(=O)C(F)(F)F)c1cccc(Cl)c1)N1CCC2(CC1)OCc1ccccc12
• InChI: InChI=1S/C28H31ClF3N3O4/c29-21-7-3-6-20(15-21)27(16-22-8-4-12-33-22,39-25(37)28(30,31)32)34-17-24(36)35-13-10-26(11-14-35)23-9-2-1-5-19(23)18-38-26/h1-3,5-7,9,15,22,33-34H,4,8,10-14,16-18H2/t22-,27-/m0/s1
• InChIKey: JEALDOYPZFKFOJ-CUNXSJBXSA-N
• XLogP: 4.38
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate (CID 68961527) is [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate is O=C(CN[C@@](C[C@@H]1CCCN1)(OC(=O)C(F)(F)F)c1cccc(Cl)c1)N1CCC2(CC1)OCc1ccccc12.

What is the InChIKey of [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is JEALDOYPZFKFOJ-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H31ClF3N3O4/c29-21-7-3-6-20(15-21)27(16-22-8-4-12-33-22,39-25(37)28(30,31)32)34-17-24(36)35-13-10-26(11-14-35)23-9-2-1-5-19(23)18-38-26/h1-3,5-7,9,15,22,33-34H,4,8,10-14,16-18H2/t22-,27-/m0/s1.

What are the key properties of [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate?

[(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 566.02 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68961527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).