2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C26H19Cl2F3N4O3S — CID 162584751

About 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 162584751) has the molecular formula C26H19Cl2F3N4O3S and a molecular weight of 595.43 g/mol. Its IUPAC name is 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
• PubChem CID: 162584751
• Molecular Formula: C26H19Cl2F3N4O3S
• Molecular Weight: 595.43 g/mol
• Exact Mass: 594.05
• IUPAC Name: 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
• SMILES: CC1CC(c2cccc(S(C)(=O)=O)c2)=CC(Cl)=C1n1cc(-c2nnc(C(F)(F)F)o2)nc1-c1ccccc1Cl
• InChI: InChI=1S/C26H19Cl2F3N4O3S/c1-14-10-16(15-6-5-7-17(11-15)39(2,36)37)12-20(28)22(14)35-13-21(24-33-34-25(38-24)26(29,30)31)32-23(35)18-8-3-4-9-19(18)27/h3-9,11-14H,10H2,1-2H3
• InChIKey: IIRMDUWWWQCIBH-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 90.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.43
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 162584751) is 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CC1CC(c2cccc(S(C)(=O)=O)c2)=CC(Cl)=C1n1cc(-c2nnc(C(F)(F)F)o2)nc1-c1ccccc1Cl.

What is the InChIKey of 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?

The InChIKey is IIRMDUWWWQCIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O3S/c1-14-10-16(15-6-5-7-17(11-15)39(2,36)37)12-20(28)22(14)35-13-21(24-33-34-25(38-24)26(29,30)31)32-23(35)18-8-3-4-9-19(18)27/h3-9,11-14H,10H2,1-2H3.

What are the key properties of 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?

2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 595.43 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-chloro-6-methyl-4-(3-methylsulfonylphenyl)cyclohexa-1,3-dien-1-yl]-2-(2-chlorophenyl)imidazol-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).