2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C25H26ClF3N2O6 — CID 25095264

IUPAC2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccccc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1
InChIInChI=1S/C23H25ClN2O4.C2HF3O2/c24-16-5-6-21-15(11-16)12-23(30-21)7-9-25(10-8-23)19-13-26(14-20(19)27)18-4-2-1-3-17(18)22(28)29;3-2(4,5)1(6)7/h1-6,11,19-20,27H,7-10,12-14H2,(H,28,29);(H,6,7)/t19?,20-;/m1./s1
InChIKeyNASMGAABMBCSMR-TVEITMRYSA-N
MW542.94 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25095264) has the molecular formula C25H26ClF3N2O6 and a molecular weight of 542.94 g/mol. Its IUPAC name is 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID25095264
Molecular FormulaC25H26ClF3N2O6
Molecular Weight542.94 g/mol
Exact Mass542.14
IUPAC Name2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccccc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1
InChIInChI=1S/C23H25ClN2O4.C2HF3O2/c24-16-5-6-21-15(11-16)12-23(30-21)7-9-25(10-8-23)19-13-26(14-20(19)27)18-4-2-1-3-17(18)22(28)29;3-2(4,5)1(6)7/h1-6,11,19-20,27H,7-10,12-14H2,(H,28,29);(H,6,7)/t19?,20-;/m1./s1
InChIKeyNASMGAABMBCSMR-TVEITMRYSA-N
XLogP3.69
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.94
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 25095264) is 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccccc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.
What is the InChIKey of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NASMGAABMBCSMR-TVEITMRYSA-N. The full InChI is InChI=1S/C23H25ClN2O4.C2HF3O2/c24-16-5-6-21-15(11-16)12-23(30-21)7-9-25(10-8-23)19-13-26(14-20(19)27)18-4-2-1-3-17(18)22(28)29;3-2(4,5)1(6)7/h1-6,11,19-20,27H,7-10,12-14H2,(H,28,29);(H,6,7)/t19?,20-;/m1./s1.
What are the key properties of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 542.94 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25095264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).