2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide

C30H35ClF5N5O3 — CID 88865644

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

2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 88865644) has the molecular formula C30H35ClF5N5O3 and a molecular weight of 644.09 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 88865644
• Molecular Formula: C30H35ClF5N5O3
• Molecular Weight: 644.09 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21
• InChI: InChI=1S/C30H35ClF5N5O3/c1-30(2,3)28(43)37-13-16-7-10-19(31)25(24(16)34)40-29-39-20-11-18(22(44-14-23(32)33)12-21(20)41(29)4)27(42)38-17-8-5-15(6-9-17)26(35)36/h7,10-12,15,17,23,26H,5-6,8-9,13-14H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)
• InChIKey: OSKHETSIZJYKCT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.09
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide (CID 88865644) is 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)F)CC3)c(OCC(F)F)cc21.

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

The InChIKey is OSKHETSIZJYKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF5N5O3/c1-30(2,3)28(43)37-13-16-7-10-19(31)25(24(16)34)40-29-39-20-11-18(22(44-14-23(32)33)12-21(20)41(29)4)27(42)38-17-8-5-15(6-9-17)26(35)36/h7,10-12,15,17,23,26H,5-6,8-9,13-14H2,1-4H3,(H,37,43)(H,38,42)(H,39,40).

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

2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 644.09 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88865644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).