tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

C82H104F9N7O11S4 — CID 167589667

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.O=C([O-])c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2.C18H15S.C16H36N.C10H13F9N3O6S3.C10H19NO3.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-29(23,24)20-30(25,26)9(16,17)8(14,15)10(18,19)31(27,28)22-4-2-21(3-5-22)6-7(11,12)13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);1-15H;5-16H2,1-4H3;2-6H2,1H3;8,12H,4-7H2,1-3H3;1-5H,(H,8,9)/q;2*+1;-1;;/p-1
InChIKeyIGQQBFCSWTWDSC-UHFFFAOYSA-M
MW1663.02 g/mol
LogP17.60
Rot. Bonds27

About tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate

tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (PubChem CID 167589667) has the molecular formula C82H104F9N7O11S4 and a molecular weight of 1663.02 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
PubChem CID167589667
Molecular FormulaC82H104F9N7O11S4
Molecular Weight1663.02 g/mol
Exact Mass1661.65
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.O=C([O-])c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H16N2.C18H15S.C16H36N.C10H13F9N3O6S3.C10H19NO3.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-29(23,24)20-30(25,26)9(16,17)8(14,15)10(18,19)31(27,28)22-4-2-21(3-5-22)6-7(11,12)13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);1-15H;5-16H2,1-4H3;2-6H2,1H3;8,12H,4-7H2,1-3H3;1-5H,(H,8,9)/q;2*+1;-1;;/p-1
InChIKeyIGQQBFCSWTWDSC-UHFFFAOYSA-M
XLogP17.60
TPSA241.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.02
LogP ≤ 517.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate
CID 158909817
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
CID 159804134
[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxocyclopentyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-morpholin-4-ylethyl dodecanoate;2-phenyl-3H-indole;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium
CID 160621209
N,N'-dicyclohexylmorpholine-4-carboximidamide;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;2-methylbutan-2-yl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;hydroxide
CID 161436332
tert-butyl 4-hydroxypiperidine-1-carboxylate;(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide;N-methyl-N-octa-1,3,5,7-tetraynylocta-1,3,5,7-tetrayn-1-amine;molecular hydrogen;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;hydroxide
CID 161705854
N,N-dioctyloctan-1-amine;methylsulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylbutyl]sulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 161811361
[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 167532592
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 158381157
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 162040816
3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;methylsulfonyl-[3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropylsulfonyl]azanide;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 162088395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate (CID 167589667) is tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is CC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.O=C([O-])c1ccccc1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?
The InChIKey is IGQQBFCSWTWDSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2.C18H15S.C16H36N.C10H13F9N3O6S3.C10H19NO3.C7H6O2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-29(23,24)20-30(25,26)9(16,17)8(14,15)10(18,19)31(27,28)22-4-2-21(3-5-22)6-7(11,12)13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;8-7(9)6-4-2-1-3-5-6/h1-15H,(H,22,23);1-15H;5-16H2,1-4H3;2-6H2,1H3;8,12H,4-7H2,1-3H3;1-5H,(H,8,9)/q;2*+1;-1;;/p-1.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate?
tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate has a molecular weight of 1663.02 g/mol, XLogP of 17.60, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate is sourced from PubChem (CID 167589667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).