5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

C29H37BF3N3O3 — CID 140957073

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H37BF3N3O3/c1-18-14-21(17-26(2,3)16-18)36-24-13-8-19(30-38-27(4,5)28(6,7)39-30)15-23(24)35-25(36)34-20-9-11-22(12-10-20)37-29(31,32)33/h8-13,15,18,21H,14,16-17H2,1-7H3,(H,34,35)
InChIKeyGSEORNRYENFIEL-UHFFFAOYSA-N
MW543.44 g/mol
LogP7.36
Rot. Bonds5

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (PubChem CID 140957073) has the molecular formula C29H37BF3N3O3 and a molecular weight of 543.44 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
PubChem CID140957073
Molecular FormulaC29H37BF3N3O3
Molecular Weight543.44 g/mol
Exact Mass543.29
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H37BF3N3O3/c1-18-14-21(17-26(2,3)16-18)36-24-13-8-19(30-38-27(4,5)28(6,7)39-30)15-23(24)35-25(36)34-20-9-11-22(12-10-20)37-29(31,32)33/h8-13,15,18,21H,14,16-17H2,1-7H3,(H,34,35)
InChIKeyGSEORNRYENFIEL-UHFFFAOYSA-N
XLogP7.36
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (CID 140957073) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC(C)(C)C1.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The InChIKey is GSEORNRYENFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BF3N3O3/c1-18-14-21(17-26(2,3)16-18)36-24-13-8-19(30-38-27(4,5)28(6,7)39-30)15-23(24)35-25(36)34-20-9-11-22(12-10-20)37-29(31,32)33/h8-13,15,18,21H,14,16-17H2,1-7H3,(H,34,35).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine has a molecular weight of 543.44 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is sourced from PubChem (CID 140957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).