N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide

C29H30BrF4N5O2 — CID 123488994

About N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 123488994) has the molecular formula C29H30BrF4N5O2 and a molecular weight of 636.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 123488994
• Molecular Formula: C29H30BrF4N5O2
• Molecular Weight: 636.49 g/mol
• Exact Mass: 635.15
• IUPAC Name: N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(F)ccc(CNCC(C)(C)C)c2F)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H30BrF4N5O2/c1-29(2,3)15-35-13-16-5-10-20(31)26(25(16)34)38-28-37-21-11-19(27(40)36-18-8-6-17(30)7-9-18)23(41-14-24(32)33)12-22(21)39(28)4/h5-12,24,35H,13-15H2,1-4H3,(H,36,40)(H,37,38)
• InChIKey: TUJQHOXGXHPBQO-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 80.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.49
LogP ≤ 5	7.39
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)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide (CID 123488994) is N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(F)ccc(CNCC(C)(C)C)c2F)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.

What is the InChIKey of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is TUJQHOXGXHPBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF4N5O2/c1-29(2,3)15-35-13-16-5-10-20(31)26(25(16)34)38-28-37-21-11-19(27(40)36-18-8-6-17(30)7-9-18)23(41-14-24(32)33)12-22(21)39(28)4/h5-12,24,35H,13-15H2,1-4H3,(H,36,40)(H,37,38).

What are the key properties of N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide?

N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 636.49 g/mol, XLogP of 7.39, 10 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)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 123488994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).