6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

C25H28F4N4O4S — CID 118318594

About 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 118318594) has the molecular formula C25H28F4N4O4S and a molecular weight of 556.58 g/mol. Its IUPAC name is 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 118318594
• Molecular Formula: C25H28F4N4O4S
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.18
• IUPAC Name: 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
• SMILES: C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NS(C)(=O)=O)c(F)cc32)CC(C)(C)C1
• InChI: InChI=1S/C25H28F4N4O4S/c1-14-9-16(13-24(2,3)12-14)33-21-11-19(26)18(22(34)32-38(4,35)36)10-20(21)31-23(33)30-15-5-7-17(8-6-15)37-25(27,28)29/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,30,31)(H,32,34)/t14-,16+/m1/s1
• InChIKey: QKFJCQPEBACAAA-ZBFHGGJFSA-N
• XLogP: 5.89
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 118318594) is 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NS(C)(=O)=O)c(F)cc32)CC(C)(C)C1.

What is the InChIKey of 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is QKFJCQPEBACAAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H28F4N4O4S/c1-14-9-16(13-24(2,3)12-14)33-21-11-19(26)18(22(34)32-38(4,35)36)10-20(21)31-23(33)30-15-5-7-17(8-6-15)37-25(27,28)29/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,30,31)(H,32,34)/t14-,16+/m1/s1.

What are the key properties of 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 556.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118318594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).