tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

C36H51BF3N3O6 — CID 177304344

IUPACtert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
SMILESC[C@H]1CC(B2OC(C)(C)C(C)(C)O2)(C23CC(C2)C3)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51BF3N3O6/c1-21-12-35(34-13-22(14-34)15-34,37-48-31(5,6)32(7,8)49-37)18-24(43(21)29(44)47-30(2,3)4)19-46-25-10-26(36(38,39)40)28-27(11-25)41-20-42(28)23-16-33(9,45)17-23/h10-11,20-24,45H,12-19H2,1-9H3/t21-,22?,23?,24-,33?,34?,35?/m0/s1
InChIKeyVNQKQGTVSILQJN-SCDPQSKFSA-N
MW689.62 g/mol
LogP7.94
Rot. Bonds6

About tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate (PubChem CID 177304344) has the molecular formula C36H51BF3N3O6 and a molecular weight of 689.62 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
PubChem CID177304344
Molecular FormulaC36H51BF3N3O6
Molecular Weight689.62 g/mol
Exact Mass689.38
IUPAC Nametert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
SMILESC[C@H]1CC(B2OC(C)(C)C(C)(C)O2)(C23CC(C2)C3)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51BF3N3O6/c1-21-12-35(34-13-22(14-34)15-34,37-48-31(5,6)32(7,8)49-37)18-24(43(21)29(44)47-30(2,3)4)19-46-25-10-26(36(38,39)40)28-27(11-25)41-20-42(28)23-16-33(9,45)17-23/h10-11,20-24,45H,12-19H2,1-9H3/t21-,22?,23?,24-,33?,34?,35?/m0/s1
InChIKeyVNQKQGTVSILQJN-SCDPQSKFSA-N
XLogP7.94
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.62
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
CID 169030957
tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 177304414
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177303974
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303994
[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
CID 176678092
1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
CID 170121616
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate (CID 177304344) is tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate is C[C@H]1CC(B2OC(C)(C)C(C)(C)O2)(C23CC(C2)C3)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The InChIKey is VNQKQGTVSILQJN-SCDPQSKFSA-N. The full InChI is InChI=1S/C36H51BF3N3O6/c1-21-12-35(34-13-22(14-34)15-34,37-48-31(5,6)32(7,8)49-37)18-24(43(21)29(44)47-30(2,3)4)19-46-25-10-26(36(38,39)40)28-27(11-25)41-20-42(28)23-16-33(9,45)17-23/h10-11,20-24,45H,12-19H2,1-9H3/t21-,22?,23?,24-,33?,34?,35?/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate has a molecular weight of 689.62 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 177304344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).