2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C26H23BrClF2N5O3 — CID 46908737

IUPAC2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCC(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)c(OCC(F)F)cc3n2C)c1
InChIInChI=1S/C26H23BrClF2N5O3/c1-14(36)31-12-15-3-8-19(28)20(9-15)33-26-34-21-10-18(25(37)32-17-6-4-16(27)5-7-17)23(38-13-24(29)30)11-22(21)35(26)2/h3-11,24H,12-13H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyKCGIUBOUDIEQHV-UHFFFAOYSA-N
MW606.86 g/mol
LogP6.27
Rot. Bonds9

About 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908737) has the molecular formula C26H23BrClF2N5O3 and a molecular weight of 606.86 g/mol. Its IUPAC name is 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID46908737
Molecular FormulaC26H23BrClF2N5O3
Molecular Weight606.86 g/mol
Exact Mass605.06
IUPAC Name2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCC(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)c(OCC(F)F)cc3n2C)c1
InChIInChI=1S/C26H23BrClF2N5O3/c1-14(36)31-12-15-3-8-19(28)20(9-15)33-26-34-21-10-18(25(37)32-17-6-4-16(27)5-7-17)23(38-13-24(29)30)11-22(21)35(26)2/h3-11,24H,12-13H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyKCGIUBOUDIEQHV-UHFFFAOYSA-N
XLogP6.27
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908544
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88860613
N-(4-bromophenyl)-2-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide
CID 137477284
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 123488994
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
CID 123723505
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528

Frequently Asked Questions

What is the IUPAC name of 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 46908737) is 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is CC(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)c(OCC(F)F)cc3n2C)c1.
What is the InChIKey of 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KCGIUBOUDIEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClF2N5O3/c1-14(36)31-12-15-3-8-19(28)20(9-15)33-26-34-21-10-18(25(37)32-17-6-4-16(27)5-7-17)23(38-13-24(29)30)11-22(21)35(26)2/h3-11,24H,12-13H2,1-2H3,(H,31,36)(H,32,37)(H,33,34).
What are the key properties of 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 606.86 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).