1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol

C32H27F6N3O6S — CID 90447020

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

1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol (PubChem CID 90447020) has the molecular formula C32H27F6N3O6S and a molecular weight of 695.64 g/mol. Its IUPAC name is 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
• PubChem CID: 90447020
• Molecular Formula: C32H27F6N3O6S
• Molecular Weight: 695.64 g/mol
• Exact Mass: 695.15
• IUPAC Name: 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
• SMILES: Cc1nc(C(F)(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-c1nc(CC(C)O)oc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H27F6N3O6S/c1-17(43)12-28-40-29(30(46-28)19-6-9-23(10-7-19)47-32(36,37)38)24-13-20(21-4-5-22(16-42)26(14-21)48(3,44)45)8-11-25(24)41-15-27(31(33,34)35)39-18(41)2/h4-11,13-15,17,42-43H,12,16H2,1-3H3
• InChIKey: MKSIOMBVAUVLBW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol (CID 90447020) is 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol.

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

The canonical SMILES for 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-c1nc(CC(C)O)oc1-c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is MKSIOMBVAUVLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N3O6S/c1-17(43)12-28-40-29(30(46-28)19-6-9-23(10-7-19)47-32(36,37)38)24-13-20(21-4-5-22(16-42)26(14-21)48(3,44)45)8-11-25(24)41-15-27(31(33,34)35)39-18(41)2/h4-11,13-15,17,42-43H,12,16H2,1-3H3.

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

1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol has a molecular weight of 695.64 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol is sourced from PubChem (CID 90447020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).