3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid

C29H26F3N3O2S — CID 24821496

About 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid

3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 24821496) has the molecular formula C29H26F3N3O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid
• PubChem CID: 24821496
• Molecular Formula: C29H26F3N3O2S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid
• SMILES: Cn1c(C(=O)O)cnc1SCc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
• InChI: InChI=1S/C29H26F3N3O2S/c1-34-26(27(36)37)16-33-28(34)38-18-19-7-9-21(10-8-19)23-5-2-4-20(14-23)17-35-13-3-6-22-11-12-24(15-25(22)35)29(30,31)32/h2,4-5,7-12,14-16H,3,6,13,17-18H2,1H3,(H,36,37)
• InChIKey: WDLYSXBOOYYIKS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid?

The IUPAC name of 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid (CID 24821496) is 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid?

The canonical SMILES for 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1SCc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1.

What is the InChIKey of 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid?

The InChIKey is WDLYSXBOOYYIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2S/c1-34-26(27(36)37)16-33-28(34)38-18-19-7-9-21(10-8-19)23-5-2-4-20(14-23)17-35-13-3-6-22-11-12-24(15-25(22)35)29(30,31)32/h2,4-5,7-12,14-16H,3,6,13,17-18H2,1H3,(H,36,37).

What are the key properties of 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid?

3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 24821496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).