2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride

C19H30BClF3N3O6S — CID 140831266

IUPAC2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29BF3N3O6S.ClH/c21-19(22,23)16-5-3-14(4-6-16)13-25-33(31,32)26-11-7-15(8-12-26)18(24,17(27)28)9-1-2-10-20(29)30;/h3-6,15,25,29-30H,1-2,7-13,24H2,(H,27,28);1H
InChIKeyIGECZQJVZDCOFW-UHFFFAOYSA-N
MW531.79 g/mol
LogP1.60
Rot. Bonds11

About 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride (PubChem CID 140831266) has the molecular formula C19H30BClF3N3O6S and a molecular weight of 531.79 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
PubChem CID140831266
Molecular FormulaC19H30BClF3N3O6S
Molecular Weight531.79 g/mol
Exact Mass531.16
IUPAC Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29BF3N3O6S.ClH/c21-19(22,23)16-5-3-14(4-6-16)13-25-33(31,32)26-11-7-15(8-12-26)18(24,17(27)28)9-1-2-10-20(29)30;/h3-6,15,25,29-30H,1-2,7-13,24H2,(H,27,28);1H
InChIKeyIGECZQJVZDCOFW-UHFFFAOYSA-N
XLogP1.60
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.79
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[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-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid
CID 162576072
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
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
CID 147454584
CID 147454584
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
CID 87173179
[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
CID 163673860
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride (CID 140831266) is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride is Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride?
The InChIKey is IGECZQJVZDCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF3N3O6S.ClH/c21-19(22,23)16-5-3-14(4-6-16)13-25-33(31,32)26-11-7-15(8-12-26)18(24,17(27)28)9-1-2-10-20(29)30;/h3-6,15,25,29-30H,1-2,7-13,24H2,(H,27,28);1H.
What are the key properties of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride?
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride has a molecular weight of 531.79 g/mol, XLogP of 1.60, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 140831266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).