[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

C21H23BF3N3O3 — CID 90278362

IUPAC[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(CF)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C21H23BF3N3O3/c1-13-14(11-23)3-2-4-15(13)12-28-18-10-16(27-5-7-31-8-6-27)9-17(22(29)30)19(18)26-21(28)20(24)25/h2-4,9-10,20,29-30H,5-8,11-12H2,1H3
InChIKeyWKSKFNAQUWPUMS-UHFFFAOYSA-N
MW433.24 g/mol
LogP2.32
Rot. Bonds6

About [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid

[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (PubChem CID 90278362) has the molecular formula C21H23BF3N3O3 and a molecular weight of 433.24 g/mol. Its IUPAC name is [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
PubChem CID90278362
Molecular FormulaC21H23BF3N3O3
Molecular Weight433.24 g/mol
Exact Mass433.18
IUPAC Name[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
SMILESCc1c(CF)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C21H23BF3N3O3/c1-13-14(11-23)3-2-4-15(13)12-28-18-10-16(27-5-7-31-8-6-27)9-17(22(29)30)19(18)26-21(28)20(24)25/h2-4,9-10,20,29-30H,5-8,11-12H2,1H3
InChIKeyWKSKFNAQUWPUMS-UHFFFAOYSA-N
XLogP2.32
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599547
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
CID 66976872
[1-[(3-chloro-2-methylphenyl)methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599462
4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
CID 56960542
1-[2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]ethanone
CID 67101968
4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
CID 86687845
1-[(2,3-dichlorophenyl)methyl]-2-methyl-6-morpholin-4-ylbenzimidazol-4-ol
CID 66976776
4-[3-[(2,3-dichlorophenyl)methyl]-7-fluoro-2-methylbenzimidazol-5-yl]morpholine
CID 56959380
dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 161464932
4-[2-methyl-3-(naphthalen-1-ylmethyl)-7-nitrosobenzimidazol-5-yl]morpholine
CID 87277230
1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 151861205
4-[7-bromo-2-methyl-3-[(3-methylphenyl)methyl]benzimidazol-5-yl]morpholine
CID 86687819

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The IUPAC name of [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid (CID 90278362) is [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid.
What is the SMILES notation for [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The canonical SMILES for [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is Cc1c(CF)cccc1Cn1c(C(F)F)nc2c(B(O)O)cc(N3CCOCC3)cc21.
What is the InChIKey of [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
The InChIKey is WKSKFNAQUWPUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF3N3O3/c1-13-14(11-23)3-2-4-15(13)12-28-18-10-16(27-5-7-31-8-6-27)9-17(22(29)30)19(18)26-21(28)20(24)25/h2-4,9-10,20,29-30H,5-8,11-12H2,1H3.
What are the key properties of [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid?
[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid has a molecular weight of 433.24 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid is sourced from PubChem (CID 90278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).