[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

C15H20BF3N6O3 — CID 170795430

IUPAC[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F
InChIInChI=1S/C15H20BF3N6O3/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26)
InChIKeyLUQQEOMYOAQOKN-UHFFFAOYSA-N
MW400.17 g/mol
LogP0.05
Rot. Bonds10

About [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795430) has the molecular formula C15H20BF3N6O3 and a molecular weight of 400.17 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795430
Molecular FormulaC15H20BF3N6O3
Molecular Weight400.17 g/mol
Exact Mass400.16
IUPAC Name[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F
InChIInChI=1S/C15H20BF3N6O3/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26)
InChIKeyLUQQEOMYOAQOKN-UHFFFAOYSA-N
XLogP0.05
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorobenzyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide
CID 23723423
2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
CID 23723578
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 24794018
US11845767, Example 253
CID 155738249
US11845767, Example 294
CID 170795393
US11845767, Example 295
CID 170795394
US11845767, Example 307
CID 170795406
US11845767, Example 314
CID 170795413
US11845767, Example 315
CID 170795414
US11845767, Example 318
CID 170795417
US11845767, Example 319
CID 170795418
US11845767, Example 329
CID 170795428

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795430) is [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is LUQQEOMYOAQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N6O3/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26).
What are the key properties of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 400.17 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).