2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid

C20H33BF3N3O6S — CID 162576072

IUPAC2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid
SMILESCC1CC(C(F)(F)F)=CC=C1CNS(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C20H33BF3N3O6S/c1-14-12-17(20(22,23)24)5-4-15(14)13-26-34(32,33)27-10-6-16(7-11-27)19(25,18(28)29)8-2-3-9-21(30)31/h4-5,14,16,26,30-31H,2-3,6-13,25H2,1H3,(H,28,29)
InChIKeyRDEFDKNXEJPABX-UHFFFAOYSA-N
MW511.37 g/mol
LogP1.41
Rot. Bonds11

About 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid (PubChem CID 162576072) has the molecular formula C20H33BF3N3O6S and a molecular weight of 511.37 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid
PubChem CID162576072
Molecular FormulaC20H33BF3N3O6S
Molecular Weight511.37 g/mol
Exact Mass511.21
IUPAC Name2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid
SMILESCC1CC(C(F)(F)F)=CC=C1CNS(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C20H33BF3N3O6S/c1-14-12-17(20(22,23)24)5-4-15(14)13-26-34(32,33)27-10-6-16(7-11-27)19(25,18(28)29)8-2-3-9-21(30)31/h4-5,14,16,26,30-31H,2-3,6-13,25H2,1H3,(H,28,29)
InChIKeyRDEFDKNXEJPABX-UHFFFAOYSA-N
XLogP1.41
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 51.41
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'}

Analyze 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
CID 140831211
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid
CID 54588222
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 67451952
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419
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
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-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
CID 151677191
2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
CID 66833558
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
CID 87173179

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid (CID 162576072) is 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid is CC1CC(C(F)(F)F)=CC=C1CNS(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid?
The InChIKey is RDEFDKNXEJPABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BF3N3O6S/c1-14-12-17(20(22,23)24)5-4-15(14)13-26-34(32,33)27-10-6-16(7-11-27)19(25,18(28)29)8-2-3-9-21(30)31/h4-5,14,16,26,30-31H,2-3,6-13,25H2,1H3,(H,28,29).
What are the key properties of 2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid has a molecular weight of 511.37 g/mol, XLogP of 1.41, 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-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methylsulfamoyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 162576072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).