tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C23H22BrF3N2O3 — CID 156813761

IUPACtert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(Cc3c(F)cc(Br)cc3F)n(C[C@@H]3CCO3)c2c1F
InChIInChI=1S/C23H22BrF3N2O3/c1-23(2,3)32-22(30)14-4-5-18-21(20(14)27)29(11-13-6-7-31-13)19(28-18)10-15-16(25)8-12(24)9-17(15)26/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyQZYOEIWQKNDGHY-ZDUSSCGKSA-N
MW511.34 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 156813761) has the molecular formula C23H22BrF3N2O3 and a molecular weight of 511.34 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID156813761
Molecular FormulaC23H22BrF3N2O3
Molecular Weight511.34 g/mol
Exact Mass510.08
IUPAC Nametert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(Cc3c(F)cc(Br)cc3F)n(C[C@@H]3CCO3)c2c1F
InChIInChI=1S/C23H22BrF3N2O3/c1-23(2,3)32-22(30)14-4-5-18-21(20(14)27)29(11-13-6-7-31-13)19(28-18)10-15-16(25)8-12(24)9-17(15)26/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyQZYOEIWQKNDGHY-ZDUSSCGKSA-N
XLogP5.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.34
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 155190558
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 166088470
ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155627025
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743354
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
CID 167438664
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
2-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175389185
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190496
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 156813761) is tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(Cc3c(F)cc(Br)cc3F)n(C[C@@H]3CCO3)c2c1F.
What is the InChIKey of tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is QZYOEIWQKNDGHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22BrF3N2O3/c1-23(2,3)32-22(30)14-4-5-18-21(20(14)27)29(11-13-6-7-31-13)19(28-18)10-15-16(25)8-12(24)9-17(15)26/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 511.34 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 156813761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).