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

C30H22F7N3O5S — CID 90447001

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

5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90447001) has the molecular formula C30H22F7N3O5S and a molecular weight of 669.58 g/mol. Its IUPAC name is 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
• PubChem CID: 90447001
• Molecular Formula: C30H22F7N3O5S
• Molecular Weight: 669.58 g/mol
• Exact Mass: 669.12
• IUPAC Name: 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
• SMILES: Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(OC(F)F)c2)o1
• InChI: InChI=1S/C30H22F7N3O5S/c1-15-38-25(30(35,36)37)14-40(15)22-9-7-18(17-5-4-6-20(11-17)46(3,41)42)12-21(22)26-27(43-16(2)39-26)19-8-10-23(44-28(31)32)24(13-19)45-29(33)34/h4-14,28-29H,1-3H3
• InChIKey: YKVINEIGNDULBW-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 96.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.58
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90447001) is 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

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

The canonical SMILES for 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)F)c(OC(F)F)c2)o1.

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

The InChIKey is YKVINEIGNDULBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F7N3O5S/c1-15-38-25(30(35,36)37)14-40(15)22-9-7-18(17-5-4-6-20(11-17)46(3,41)42)12-21(22)26-27(43-16(2)39-26)19-8-10-23(44-28(31)32)24(13-19)45-29(33)34/h4-14,28-29H,1-3H3.

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

5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 669.58 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,4-bis(difluoromethoxy)phenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90447001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).