(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid

C26H26ClF3N2O5 — CID 69437292

IUPAC(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H](COc1cccc2cccnc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25ClN2O3.C2HF3O2/c25-19-6-7-21-18(13-19)14-24(30-21)8-11-27(12-9-24)15-20(28)16-29-22-5-1-3-17-4-2-10-26-23(17)22;3-2(4,5)1(6)7/h1-7,10,13,20,28H,8-9,11-12,14-16H2;(H,6,7)/t20-;/m0./s1
InChIKeyJFQSJLVTALLFRX-BDQAORGHSA-N
MW538.95 g/mol
LogP4.73
Rot. Bonds5

About (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid

(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 69437292) has the molecular formula C26H26ClF3N2O5 and a molecular weight of 538.95 g/mol. Its IUPAC name is (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID69437292
Molecular FormulaC26H26ClF3N2O5
Molecular Weight538.95 g/mol
Exact Mass538.15
IUPAC Name(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H](COc1cccc2cccnc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25ClN2O3.C2HF3O2/c25-19-6-7-21-18(13-19)14-24(30-21)8-11-27(12-9-24)15-20(28)16-29-22-5-1-3-17-4-2-10-26-23(17)22;3-2(4,5)1(6)7/h1-7,10,13,20,28H,8-9,11-12,14-16H2;(H,6,7)/t20-;/m0./s1
InChIKeyJFQSJLVTALLFRX-BDQAORGHSA-N
XLogP4.73
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid (CID 69437292) is (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O[C@H](COc1cccc2cccnc12)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JFQSJLVTALLFRX-BDQAORGHSA-N. The full InChI is InChI=1S/C24H25ClN2O3.C2HF3O2/c25-19-6-7-21-18(13-19)14-24(30-21)8-11-27(12-9-24)15-20(28)16-29-22-5-1-3-17-4-2-10-26-23(17)22;3-2(4,5)1(6)7/h1-7,10,13,20,28H,8-9,11-12,14-16H2;(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid?
(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 538.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 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-8-yloxypropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69437292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).