2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid

C21H33BF3N3O4 — CID 57414474

IUPAC2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C21H33BF3N3O4/c23-21(24,25)18-6-3-5-17(15-18)16-28-13-11-27(12-14-28)10-4-8-20(26,19(29)30)7-1-2-9-22(31)32/h3,5-6,15,31-32H,1-2,4,7-14,16,26H2,(H,29,30)
InChIKeyQUUAXWVMWKUGOR-UHFFFAOYSA-N
MW459.32 g/mol
LogP2.03
Rot. Bonds12

About 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid (PubChem CID 57414474) has the molecular formula C21H33BF3N3O4 and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid
PubChem CID57414474
Molecular FormulaC21H33BF3N3O4
Molecular Weight459.32 g/mol
Exact Mass459.25
IUPAC Name2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C21H33BF3N3O4/c23-21(24,25)18-6-3-5-17(15-18)16-28-13-11-27(12-14-28)10-4-8-20(26,19(29)30)7-1-2-9-22(31)32/h3,5-6,15,31-32H,1-2,4,7-14,16,26H2,(H,29,30)
InChIKeyQUUAXWVMWKUGOR-UHFFFAOYSA-N
XLogP2.03
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid (CID 57414474) is 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid?
The InChIKey is QUUAXWVMWKUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BF3N3O4/c23-21(24,25)18-6-3-5-17(15-18)16-28-13-11-27(12-14-28)10-4-8-20(26,19(29)30)7-1-2-9-22(31)32/h3,5-6,15,31-32H,1-2,4,7-14,16,26H2,(H,29,30).
What are the key properties of 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid has a molecular weight of 459.32 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57414474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).