1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one

C32H27F3N4O4S — CID 90447142

About 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one

1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 90447142) has the molecular formula C32H27F3N4O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 90447142
• Molecular Formula: C32H27F3N4O4S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.17
• IUPAC Name: 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one
• SMILES: Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(N3CCCC3=O)cc2)o1
• InChI: InChI=1S/C32H27F3N4O4S/c1-19-36-28(32(33,34)35)18-39(19)27-14-11-23(22-6-4-7-25(16-22)44(3,41)42)17-26(27)30-31(43-20(2)37-30)21-9-12-24(13-10-21)38-15-5-8-29(38)40/h4,6-7,9-14,16-18H,5,8,15H2,1-3H3
• InChIKey: LPNNLYLWXMUSGQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 98.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one (CID 90447142) is 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(N3CCCC3=O)cc2)o1.

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

The InChIKey is LPNNLYLWXMUSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O4S/c1-19-36-28(32(33,34)35)18-39(19)27-14-11-23(22-6-4-7-25(16-22)44(3,41)42)17-26(27)30-31(43-20(2)37-30)21-9-12-24(13-10-21)38-15-5-8-29(38)40/h4,6-7,9-14,16-18H,5,8,15H2,1-3H3.

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

1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 620.65 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 90447142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).