(2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate

C26H24Cl2F5NO7 — CID 87292461

About (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate

(2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate (PubChem CID 87292461) has the molecular formula C26H24Cl2F5NO7 and a molecular weight of 628.37 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate
• PubChem CID: 87292461
• Molecular Formula: C26H24Cl2F5NO7
• Molecular Weight: 628.37 g/mol
• Exact Mass: 627.08
• IUPAC Name: (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate
• SMILES: O=C(OC(=O)C(F)(F)F)c1cc(Cl)c(OCC(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C26H24Cl2F5NO7/c27-15-1-2-19-14(7-15)10-25(41-19)3-5-34(6-4-25)11-16(35)12-38-20-9-21(39-13-22(29)30)18(28)8-17(20)23(36)40-24(37)26(31,32)33/h1-2,7-9,16,22,35H,3-6,10-13H2/t16-/m1/s1
• InChIKey: HLSDRXYWMPHTIM-MRXNPFEDSA-N
• XLogP: 5.09
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.37
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate (CID 87292461) is (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate is O=C(OC(=O)C(F)(F)F)c1cc(Cl)c(OCC(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate?

The InChIKey is HLSDRXYWMPHTIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24Cl2F5NO7/c27-15-1-2-19-14(7-15)10-25(41-19)3-5-34(6-4-25)11-16(35)12-38-20-9-21(39-13-22(29)30)18(28)8-17(20)23(36)40-24(37)26(31,32)33/h1-2,7-9,16,22,35H,3-6,10-13H2/t16-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate?

(2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate has a molecular weight of 628.37 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate is sourced from PubChem (CID 87292461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).