[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid

C28H28BF3N2O6 — CID 155532756

IUPAC[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27BN2O4.C2HF3O2/c28-16-18-7-8-24-23(13-18)26(17-33-24)9-11-29(12-10-26)25(30)21-5-1-3-19(14-21)20-4-2-6-22(15-20)27(31)32;3-2(4,5)1(6)7/h1-8,13-15,31-32H,9-12,16-17,28H2;(H,6,7)
InChIKeyCCGKOVBJMRNUEW-UHFFFAOYSA-N
MW556.35 g/mol
LogP2.69
Rot. Bonds4

About [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid

[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid (PubChem CID 155532756) has the molecular formula C28H28BF3N2O6 and a molecular weight of 556.35 g/mol. Its IUPAC name is [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid
PubChem CID155532756
Molecular FormulaC28H28BF3N2O6
Molecular Weight556.35 g/mol
Exact Mass556.20
IUPAC Name[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27BN2O4.C2HF3O2/c28-16-18-7-8-24-23(13-18)26(17-33-24)9-11-29(12-10-26)25(30)21-5-1-3-19(14-21)20-4-2-6-22(15-20)27(31)32;3-2(4,5)1(6)7/h1-8,13-15,31-32H,9-12,16-17,28H2;(H,6,7)
InChIKeyCCGKOVBJMRNUEW-UHFFFAOYSA-N
XLogP2.69
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.35
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid (CID 155532756) is [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid is NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CCGKOVBJMRNUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BN2O4.C2HF3O2/c28-16-18-7-8-24-23(13-18)26(17-33-24)9-11-29(12-10-26)25(30)21-5-1-3-19(14-21)20-4-2-6-22(15-20)27(31)32;3-2(4,5)1(6)7/h1-8,13-15,31-32H,9-12,16-17,28H2;(H,6,7).
What are the key properties of [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid?
[3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 556.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155532756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).