2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

C33H32F6N4O6 — CID 19964562

About 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 19964562) has the molecular formula C33H32F6N4O6 and a molecular weight of 694.63 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 19964562
• Molecular Formula: C33H32F6N4O6
• Molecular Weight: 694.63 g/mol
• Exact Mass: 694.22
• IUPAC Name: 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCc1nc2c(C)cc(C3=NCC(C)N3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30N4O2.2C2HF3O2/c1-4-7-26-32-27-18(2)14-22(28-30-16-19(3)31-28)15-25(27)33(26)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)29(34)35;2*3-2(4,5)1(6)7/h5-6,8-15,19H,4,7,16-17H2,1-3H3,(H,30,31)(H,34,35);2*(H,6,7)
• InChIKey: ATLIGVQBZAYHLM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 154.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 19964562) is 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is CCCc1nc2c(C)cc(C3=NCC(C)N3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ATLIGVQBZAYHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.2C2HF3O2/c1-4-7-26-32-27-18(2)14-22(28-30-16-19(3)31-28)15-25(27)33(26)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)29(34)35;2*3-2(4,5)1(6)7/h5-6,8-15,19H,4,7,16-17H2,1-3H3,(H,30,31)(H,34,35);2*(H,6,7).

What are the key properties of 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 694.63 g/mol, XLogP of 6.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19964562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).