6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate

C87H84Br4F8N16O12 — CID 160697352

IUPAC6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
SMILESCC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24BrF2N3O3.C19H13BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;1H2
InChIKeyBBCRXCFDEORXSL-UHFFFAOYSA-N
MW2017.33 g/mol
LogP17.13
Rot. Bonds19

About 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate (PubChem CID 160697352) has the molecular formula C87H84Br4F8N16O12 and a molecular weight of 2017.33 g/mol. Its IUPAC name is 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate.

Molecular Properties

Compound Name6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
PubChem CID160697352
Molecular FormulaC87H84Br4F8N16O12
Molecular Weight2017.33 g/mol
Exact Mass2012.31
IUPAC Name6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
SMILESCC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24BrF2N3O3.C19H13BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;1H2
InChIKeyBBCRXCFDEORXSL-UHFFFAOYSA-N
XLogP17.13
TPSA346.02 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.33
LogP ≤ 517.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate with MolForge

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Related Compounds

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 161225692
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
(4-bromo-2-fluorophenyl)-imidazol-1-ylmethanone
CID 69457335
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 58368273
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
CID 159470111
7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 154071676
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The IUPAC name of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate (CID 160697352) is 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate.
What is the SMILES notation for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The canonical SMILES for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate is CC(C)(C)OCCON.COC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1F.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)O)cc21.Cn1cnc2c(F)c(Cc3ccc(Br)cc3F)c(C(=O)n3ccnc3)cc21.O.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
The InChIKey is BBCRXCFDEORXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N3O3.C19H13BrF2N4O.C17H13BrF2N2O2.C16H11BrF2N2O2.C7H6N4O.C6H15NO2.H2O/c1-22(2,3)30-7-8-31-27-21(29)16-11-18-20(26-12-28(18)4)19(25)15(16)9-13-5-6-14(23)10-17(13)24;1-25-10-24-18-16(25)8-14(19(27)26-5-4-23-9-26)13(17(18)22)6-11-2-3-12(20)7-15(11)21;1-22-8-21-16-14(22)7-12(17(23)24-2)11(15(16)20)5-9-3-4-10(18)6-13(9)19;1-21-7-20-15-13(21)6-11(16(22)23)10(14(15)19)4-8-2-3-9(17)5-12(8)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(2,3)8-4-5-9-7;/h5-6,10-12H,7-9H2,1-4H3,(H,27,29);2-5,7-10H,6H2,1H3;3-4,6-8H,5H2,1-2H3;2-3,5-7H,4H2,1H3,(H,22,23);1-6H;4-5,7H2,1-3H3;1H2.
What are the key properties of 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate?
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate has a molecular weight of 2017.33 g/mol, XLogP of 17.13, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanone;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate is sourced from PubChem (CID 160697352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).