2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole

C30H21F8N3O4S — CID 90447036

About 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole

2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole (PubChem CID 90447036) has the molecular formula C30H21F8N3O4S and a molecular weight of 671.57 g/mol. Its IUPAC name is 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
• PubChem CID: 90447036
• Molecular Formula: C30H21F8N3O4S
• Molecular Weight: 671.57 g/mol
• Exact Mass: 671.11
• IUPAC Name: 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
• SMILES: Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccc(OC(F)(F)C(F)(F)F)c2)o1
• InChI: InChI=1S/C30H21F8N3O4S/c1-16-39-25(28(31,32)33)15-41(16)24-11-10-19(18-6-5-9-22(13-18)46(3,42)43)14-23(24)26-27(44-17(2)40-26)20-7-4-8-21(12-20)45-30(37,38)29(34,35)36/h4-15H,1-3H3
• InChIKey: UBXOPGZXNJESAH-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 87.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.57
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole?

The IUPAC name of 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole (CID 90447036) is 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole.

What is the SMILES notation for 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole?

The canonical SMILES for 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccc(OC(F)(F)C(F)(F)F)c2)o1.

What is the InChIKey of 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole?

The InChIKey is UBXOPGZXNJESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F8N3O4S/c1-16-39-25(28(31,32)33)15-41(16)24-11-10-19(18-6-5-9-22(13-18)46(3,42)43)14-23(24)26-27(44-17(2)40-26)20-7-4-8-21(12-20)45-30(37,38)29(34,35)36/h4-15H,1-3H3.

What are the key properties of 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole?

2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole has a molecular weight of 671.57 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 90447036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).