7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole

C22H25BF3N3O3 — CID 178013557

IUPAC7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole
SMILESC[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncn(CC(F)(F)F)c12)c1ccccn1
InChIInChI=1S/C22H25BF3N3O3/c1-14(16-8-6-7-9-27-16)30-18-11-15(23-31-20(2,3)21(4,5)32-23)10-17-19(18)29(13-28-17)12-22(24,25)26/h6-11,13-14H,12H2,1-5H3/t14-/m1/s1
InChIKeyLDEBHNJVINBWHF-CQSZACIVSA-N
MW447.27 g/mol
LogP4.43
Rot. Bonds5

About 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole

7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole (PubChem CID 178013557) has the molecular formula C22H25BF3N3O3 and a molecular weight of 447.27 g/mol. Its IUPAC name is 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole.

Molecular Properties

Compound Name7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole
PubChem CID178013557
Molecular FormulaC22H25BF3N3O3
Molecular Weight447.27 g/mol
Exact Mass447.19
IUPAC Name7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole
SMILESC[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncn(CC(F)(F)F)c12)c1ccccn1
InChIInChI=1S/C22H25BF3N3O3/c1-14(16-8-6-7-9-27-16)30-18-11-15(23-31-20(2,3)21(4,5)32-23)10-17-19(18)29(13-28-17)12-22(24,25)26/h6-11,13-14H,12H2,1-5H3/t14-/m1/s1
InChIKeyLDEBHNJVINBWHF-CQSZACIVSA-N
XLogP4.43
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole?
The IUPAC name of 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole (CID 178013557) is 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole.
What is the SMILES notation for 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole?
The canonical SMILES for 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole is C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncn(CC(F)(F)F)c12)c1ccccn1.
What is the InChIKey of 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole?
The InChIKey is LDEBHNJVINBWHF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25BF3N3O3/c1-14(16-8-6-7-9-27-16)30-18-11-15(23-31-20(2,3)21(4,5)32-23)10-17-19(18)29(13-28-17)12-22(24,25)26/h6-11,13-14H,12H2,1-5H3/t14-/m1/s1.
What are the key properties of 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole?
7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole has a molecular weight of 447.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-pyridin-2-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazole is sourced from PubChem (CID 178013557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).