2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C26H22Cl2F3N3O3S — CID 174688675

About 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 174688675) has the molecular formula C26H22Cl2F3N3O3S and a molecular weight of 584.45 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• PubChem CID: 174688675
• Molecular Formula: C26H22Cl2F3N3O3S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.07
• IUPAC Name: 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• SMILES: CC1(S(C)(=O)=O)CC(c2ccccc2)=CC=C1n1cc(C(=O)NCC(F)(F)F)nc1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H22Cl2F3N3O3S/c1-25(38(2,36)37)13-17(16-7-4-3-5-8-16)11-12-21(25)34-14-20(24(35)32-15-26(29,30)31)33-23(34)22-18(27)9-6-10-19(22)28/h3-12,14H,13,15H2,1-2H3,(H,32,35)
• InChIKey: PUPDZNVSBMKPSJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The IUPAC name of 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 174688675) is 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is CC1(S(C)(=O)=O)CC(c2ccccc2)=CC=C1n1cc(C(=O)NCC(F)(F)F)nc1-c1c(Cl)cccc1Cl.

What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The InChIKey is PUPDZNVSBMKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O3S/c1-25(38(2,36)37)13-17(16-7-4-3-5-8-16)11-12-21(25)34-14-20(24(35)32-15-26(29,30)31)33-23(34)22-18(27)9-6-10-19(22)28/h3-12,14H,13,15H2,1-2H3,(H,32,35).

What are the key properties of 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 584.45 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 174688675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).