2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C25H21ClF3N3O3S — CID 143386217

About 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 143386217) has the molecular formula C25H21ClF3N3O3S and a molecular weight of 535.98 g/mol. Its IUPAC name is 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• PubChem CID: 143386217
• Molecular Formula: C25H21ClF3N3O3S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3C3=CC=CCC3Cl)cc2)c1
• InChI: InChI=1S/C25H21ClF3N3O3S/c1-36(34,35)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(33)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-7,9-14,21H,8,15H2,1H3,(H,30,33)
• InChIKey: ZQEVTTJTDGRDAM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The IUPAC name of 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 143386217) is 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

What is the SMILES notation for 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The canonical SMILES for 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3C3=CC=CCC3Cl)cc2)c1.

What is the InChIKey of 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

The InChIKey is ZQEVTTJTDGRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3S/c1-36(34,35)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(33)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-7,9-14,21H,8,15H2,1H3,(H,30,33).

What are the key properties of 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?

2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 535.98 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 143386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).