[4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

C31H25F6N3O5S — CID 90447546

About [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 90447546) has the molecular formula C31H25F6N3O5S and a molecular weight of 665.61 g/mol. Its IUPAC name is [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
• PubChem CID: 90447546
• Molecular Formula: C31H25F6N3O5S
• Molecular Weight: 665.61 g/mol
• Exact Mass: 665.14
• IUPAC Name: [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
• SMILES: CCc1nc(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C31H25F6N3O5S/c1-4-27-39-28(29(44-27)18-7-10-22(11-8-18)45-31(35,36)37)23-13-19(20-5-6-21(16-41)25(14-20)46(3,42)43)9-12-24(23)40-15-26(30(32,33)34)38-17(40)2/h5-15,41H,4,16H2,1-3H3
• InChIKey: MKZZEPPPVBJKIT-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 90447546) is [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

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

The canonical SMILES for [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is CCc1nc(-c2cc(-c3ccc(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?

The InChIKey is MKZZEPPPVBJKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O5S/c1-4-27-39-28(29(44-27)18-7-10-22(11-8-18)45-31(35,36)37)23-13-19(20-5-6-21(16-41)25(14-20)46(3,42)43)9-12-24(23)40-15-26(30(32,33)34)38-17(40)2/h5-15,41H,4,16H2,1-3H3.

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

[4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 665.61 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).