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

C21H32BF3N2O4 — CID 66832969

IUPAC2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H32BF3N2O4/c23-21(24,25)18-7-5-16(6-8-18)4-3-13-27-14-9-17(10-15-27)20(26,19(28)29)11-1-2-12-22(30)31/h5-8,17,30-31H,1-4,9-15,26H2,(H,28,29)
InChIKeyNOQKROHNZBMZBH-UHFFFAOYSA-N
MW444.30 g/mol
LogP2.78
Rot. Bonds11

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

2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid (PubChem CID 66832969) has the molecular formula C21H32BF3N2O4 and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
PubChem CID66832969
Molecular FormulaC21H32BF3N2O4
Molecular Weight444.30 g/mol
Exact Mass444.24
IUPAC Name2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H32BF3N2O4/c23-21(24,25)18-7-5-16(6-8-18)4-3-13-27-14-9-17(10-15-27)20(26,19(28)29)11-1-2-12-22(30)31/h5-8,17,30-31H,1-4,9-15,26H2,(H,28,29)
InChIKeyNOQKROHNZBMZBH-UHFFFAOYSA-N
XLogP2.78
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid
CID 57415601
2-Amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
CID 66833351
(2R)-2-amino-6-borono-2-[3-(3-phenylpropylamino)cyclobutyl]hexanoic acid
CID 178318959
2-Amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
CID 54588263
2-Amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
CID 54588264
2-Amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid
CID 57413808
2-Amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid
CID 57413945
2-Amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid
CID 57413949
2-Amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414472
2-Amino-6-borono-2-[3-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414473
2-Amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414474
2-Amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414475

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid (CID 66832969) is 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The InChIKey is NOQKROHNZBMZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BF3N2O4/c23-21(24,25)18-7-5-16(6-8-18)4-3-13-27-14-9-17(10-15-27)20(26,19(28)29)11-1-2-12-22(30)31/h5-8,17,30-31H,1-4,9-15,26H2,(H,28,29).
What are the key properties of 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid has a molecular weight of 444.30 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66832969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).