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

C29H21F6N3O3S — CID 90447031

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

2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 90447031) has the molecular formula C29H21F6N3O3S and a molecular weight of 605.56 g/mol. Its IUPAC name is 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
• PubChem CID: 90447031
• Molecular Formula: C29H21F6N3O3S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.12
• IUPAC Name: 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
• SMILES: Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(S(C)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1
• InChI: InChI=1S/C29H21F6N3O3S/c1-16-36-25(28(30,31)32)15-38(16)24-12-9-20(19-5-4-6-22(13-19)42(3)39)14-23(24)27-26(37-17(2)40-27)18-7-10-21(11-8-18)41-29(33,34)35/h4-15H,1-3H3
• InChIKey: FNDPKYXYBOGCPO-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 90447031) is 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

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

The canonical SMILES for 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(S(C)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1.

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

The InChIKey is FNDPKYXYBOGCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O3S/c1-16-36-25(28(30,31)32)15-38(16)24-12-9-20(19-5-4-6-22(13-19)42(3)39)14-23(24)27-26(37-17(2)40-27)18-7-10-21(11-8-18)41-29(33,34)35/h4-15H,1-3H3.

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

2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 605.56 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 90447031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).