N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide

C29H27ClF5N5O3 — CID 56837580

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

N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 56837580) has the molecular formula C29H27ClF5N5O3 and a molecular weight of 624.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56837580
• Molecular Formula: C29H27ClF5N5O3
• Molecular Weight: 624.01 g/mol
• Exact Mass: 623.17
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H27ClF5N5O3/c1-29(2,3)27(42)36-12-14-5-7-19(32)25(24(14)35)39-28-38-20-10-16(22(43-13-23(33)34)11-21(20)40(28)4)26(41)37-15-6-8-18(31)17(30)9-15/h5-11,23H,12-13H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
• InChIKey: ZEXKATPLTUYKQQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide (CID 56837580) is N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21.

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

The InChIKey is ZEXKATPLTUYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF5N5O3/c1-29(2,3)27(42)36-12-14-5-7-19(32)25(24(14)35)39-28-38-20-10-16(22(43-13-23(33)34)11-21(20)40(28)4)26(41)37-15-6-8-18(31)17(30)9-15/h5-11,23H,12-13H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).

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

N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 624.01 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56837580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).