[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol

C33H28F7N3O5S — CID 90447548

About [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol

[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (PubChem CID 90447548) has the molecular formula C33H28F7N3O5S and a molecular weight of 711.66 g/mol. Its IUPAC name is [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
• PubChem CID: 90447548
• Molecular Formula: C33H28F7N3O5S
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.16
• IUPAC Name: [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
• SMILES: Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1nc(CC(C)C)oc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C33H28F7N3O5S/c1-17(2)11-29-42-30(31(47-29)19-5-8-22(9-6-19)48-33(38,39)40)23-12-20(21-13-25(34)24(16-44)27(14-21)49(4,45)46)7-10-26(23)43-15-28(32(35,36)37)41-18(43)3/h5-10,12-15,17,44H,11,16H2,1-4H3
• InChIKey: KIBQEOFOUQHCDH-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The IUPAC name of [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol (CID 90447548) is [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol.

What is the SMILES notation for [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The canonical SMILES for [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1nc(CC(C)C)oc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

The InChIKey is KIBQEOFOUQHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F7N3O5S/c1-17(2)11-29-42-30(31(47-29)19-5-8-22(9-6-19)48-33(38,39)40)23-12-20(21-13-25(34)24(16-44)27(14-21)49(4,45)46)7-10-26(23)43-15-28(32(35,36)37)41-18(43)3/h5-10,12-15,17,44H,11,16H2,1-4H3.

What are the key properties of [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol?

[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol has a molecular weight of 711.66 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).