tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate

C26H39BFN3O4 — CID 175055009

IUPACtert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate
SMILESCC1CCC(C(NC(=O)OC(C)(C)C)c2nc3c(F)c(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)CC1
InChIInChI=1S/C26H39BFN3O4/c1-15-9-11-16(12-10-15)20(31-23(32)33-24(2,3)4)22-29-18-14-13-17(19(28)21(18)30-22)27-34-25(5,6)26(7,8)35-27/h13-16,20H,9-12H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyQGJWPARSCFLUDN-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate

tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate (PubChem CID 175055009) has the molecular formula C26H39BFN3O4 and a molecular weight of 487.43 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate
PubChem CID175055009
Molecular FormulaC26H39BFN3O4
Molecular Weight487.43 g/mol
Exact Mass487.30
IUPAC Nametert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate
SMILESCC1CCC(C(NC(=O)OC(C)(C)C)c2nc3c(F)c(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)CC1
InChIInChI=1S/C26H39BFN3O4/c1-15-9-11-16(12-10-15)20(31-23(32)33-24(2,3)4)22-29-18-14-13-17(19(28)21(18)30-22)27-34-25(5,6)26(7,8)35-27/h13-16,20H,9-12H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyQGJWPARSCFLUDN-UHFFFAOYSA-N
XLogP5.39
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate (CID 175055009) is tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate is CC1CCC(C(NC(=O)OC(C)(C)C)c2nc3c(F)c(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)CC1.
What is the InChIKey of tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate?
The InChIKey is QGJWPARSCFLUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BFN3O4/c1-15-9-11-16(12-10-15)20(31-23(32)33-24(2,3)4)22-29-18-14-13-17(19(28)21(18)30-22)27-34-25(5,6)26(7,8)35-27/h13-16,20H,9-12H2,1-8H3,(H,29,30)(H,31,32).
What are the key properties of tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate?
tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate has a molecular weight of 487.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 175055009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).