[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid

C22H32BF3N2O3 — CID 163673860

IUPAC[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
SMILESCC(=O)[C@@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H32BF3N2O3/c1-15(29)21(27,10-2-3-11-23(30)31)17-8-12-28(13-9-17)20-7-5-16-4-6-18(14-19(16)20)22(24,25)26/h4,6,14,17,20,30-31H,2-3,5,7-13,27H2,1H3/t20?,21-/m0/s1
InChIKeyLNFSTAXDIVNDFW-LBAQZLPGSA-N
MW440.32 g/mol
LogP3.33
Rot. Bonds8

About [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid

[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid (PubChem CID 163673860) has the molecular formula C22H32BF3N2O3 and a molecular weight of 440.32 g/mol. Its IUPAC name is [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid.

Molecular Properties

Compound Name[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
PubChem CID163673860
Molecular FormulaC22H32BF3N2O3
Molecular Weight440.32 g/mol
Exact Mass440.25
IUPAC Name[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
SMILESCC(=O)[C@@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H32BF3N2O3/c1-15(29)21(27,10-2-3-11-23(30)31)17-8-12-28(13-9-17)20-7-5-16-4-6-18(14-19(16)20)22(24,25)26/h4,6,14,17,20,30-31H,2-3,5,7-13,27H2,1H3/t20?,21-/m0/s1
InChIKeyLNFSTAXDIVNDFW-LBAQZLPGSA-N
XLogP3.33
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.33
H-Bond Donors ≤ 53
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

(2S)-2-amino-6-borono-2-[1-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;[(5S)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid;(2R)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid;(2S)-6-borono-2-(methylamino)-2-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
CID 163673859
2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid
CID 151339451
2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
CID 152628359
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 67451952
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
CID 68742148
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
CID 140831211
2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid
CID 161330596
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
(4R)-1-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 6926181
6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
CID 141123917

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid?
The IUPAC name of [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid (CID 163673860) is [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid.
What is the SMILES notation for [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid?
The canonical SMILES for [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid is CC(=O)[C@@](N)(CCCCB(O)O)C1CCN(C2CCc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid?
The InChIKey is LNFSTAXDIVNDFW-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H32BF3N2O3/c1-15(29)21(27,10-2-3-11-23(30)31)17-8-12-28(13-9-17)20-7-5-16-4-6-18(14-19(16)20)22(24,25)26/h4,6,14,17,20,30-31H,2-3,5,7-13,27H2,1H3/t20?,21-/m0/s1.
What are the key properties of [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid?
[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid has a molecular weight of 440.32 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid is sourced from PubChem (CID 163673860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).