N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide

C31H29BrF7N5O3 — CID 137477284

About N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide

N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide (PubChem CID 137477284) has the molecular formula C31H29BrF7N5O3 and a molecular weight of 732.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide
• PubChem CID: 137477284
• Molecular Formula: C31H29BrF7N5O3
• Molecular Weight: 732.50 g/mol
• Exact Mass: 731.13
• IUPAC Name: N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)c(Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)c(OCC(F)F)cc3n2CC(F)F)c1
• InChI: InChI=1S/C31H29BrF7N5O3/c1-30(2,3)28(46)40-13-16-4-9-20(31(37,38)39)21(10-16)42-29-43-22-11-19(27(45)41-18-7-5-17(32)6-8-18)24(47-15-26(35)36)12-23(22)44(29)14-25(33)34/h4-12,25-26H,13-15H2,1-3H3,(H,40,46)(H,41,45)(H,42,43)
• InChIKey: QBZOKWVVKYJRLB-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.50
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide?

The IUPAC name of 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) is N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)c(Nc2nc3cc(C(=O)Nc4ccc(Br)cc4)c(OCC(F)F)cc3n2CC(F)F)c1.

What is the InChIKey of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide?

The InChIKey is QBZOKWVVKYJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrF7N5O3/c1-30(2,3)28(46)40-13-16-4-9-20(31(37,38)39)21(10-16)42-29-43-22-11-19(27(45)41-18-7-5-17(32)6-8-18)24(47-15-26(35)36)12-23(22)44(29)14-25(33)34/h4-12,25-26H,13-15H2,1-3H3,(H,40,46)(H,41,45)(H,42,43).

What are the key properties of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide?

N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide has a molecular weight of 732.50 g/mol, XLogP of 8.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide is sourced from PubChem (CID 137477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).