[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate

C27H23ClF6N2O4 — CID 87835114

About [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87835114) has the molecular formula C27H23ClF6N2O4 and a molecular weight of 588.93 g/mol. Its IUPAC name is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87835114
• Molecular Formula: C27H23ClF6N2O4
• Molecular Weight: 588.93 g/mol
• Exact Mass: 588.13
• IUPAC Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H](COc1ccnc2cc(C(F)(F)F)ccc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)C(F)(F)F
• InChI: InChI=1S/C27H23ClF6N2O4/c28-18-2-4-22-16(11-18)13-25(40-22)6-9-36(10-7-25)14-19(39-24(37)27(32,33)34)15-38-23-5-8-35-21-12-17(26(29,30)31)1-3-20(21)23/h1-5,8,11-12,19H,6-7,9-10,13-15H2/t19-/m0/s1
• InChIKey: IMOBWISENGIEAL-IBGZPJMESA-N
• XLogP: 6.23
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.93
LogP ≤ 5	6.23
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-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate (CID 87835114) is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-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-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate is O=C(O[C@H](COc1ccnc2cc(C(F)(F)F)ccc12)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-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is IMOBWISENGIEAL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23ClF6N2O4/c28-18-2-4-22-16(11-18)13-25(40-22)6-9-36(10-7-25)14-19(39-24(37)27(32,33)34)15-38-23-5-8-35-21-12-17(26(29,30)31)1-3-20(21)23/h1-5,8,11-12,19H,6-7,9-10,13-15H2/t19-/m0/s1.

What are the key properties of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 588.93 g/mol, XLogP of 6.23, 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-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).