N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide

C26H22ClF4N5O2 — CID 56837368

About N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide (PubChem CID 56837368) has the molecular formula C26H22ClF4N5O2 and a molecular weight of 547.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide
• PubChem CID: 56837368
• Molecular Formula: C26H22ClF4N5O2
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(F)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(F)cc3[nH]2)c1F
• InChI: InChI=1S/C26H22ClF4N5O2/c1-26(2,3)24(38)32-11-12-4-6-17(29)22(21(12)31)36-25-34-19-9-14(18(30)10-20(19)35-25)23(37)33-13-5-7-16(28)15(27)8-13/h4-10H,11H2,1-3H3,(H,32,38)(H,33,37)(H2,34,35,36)
• InChIKey: ARNVKNWQGDEDOQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide (CID 56837368) is N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(F)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(F)cc3[nH]2)c1F.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide?

The InChIKey is ARNVKNWQGDEDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O2/c1-26(2,3)24(38)32-11-12-4-6-17(29)22(21(12)31)36-25-34-19-9-14(18(30)10-20(19)35-25)23(37)33-13-5-7-16(28)15(27)8-13/h4-10H,11H2,1-3H3,(H,32,38)(H,33,37)(H2,34,35,36).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide has a molecular weight of 547.94 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56837368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).