5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C53H55F3N6O6 — CID 161044525

About 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 161044525) has the molecular formula C53H55F3N6O6 and a molecular weight of 929.05 g/mol. Its IUPAC name is 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 161044525
• Molecular Formula: C53H55F3N6O6
• Molecular Weight: 929.05 g/mol
• Exact Mass: 928.41
• IUPAC Name: 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C)CN2)cc1
• InChI: InChI=1S/C29H27F3N4O4.C24H28N2O2/c1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-23-9-7-19(8-10-23)15-22-16-21(27(37)38)17-36(22)28-33-13-11-25(35-28)29(30,31)32;1-17-14-21(25-16-17)15-19-8-10-22(11-9-19)27-13-12-23-18(2)28-24(26-23)20-6-4-3-5-7-20/h2-11,13,21-22H,12,14-17H2,1H3,(H,37,38);3-11,17,21,25H,12-16H2,1-2H3/t21-,22+;17-,21-/m00/s1
• InChIKey: UBHZSAAUWXOUEI-LUJDBKEXSA-N
• XLogP: 10.41
• TPSA: 148.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.05
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 161044525) is 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C)CN2)cc1.

What is the InChIKey of 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is UBHZSAAUWXOUEI-LUJDBKEXSA-N. The full InChI is InChI=1S/C29H27F3N4O4.C24H28N2O2/c1-18-24(34-26(40-18)20-5-3-2-4-6-20)12-14-39-23-9-7-19(8-10-23)15-22-16-21(27(37)38)17-36(22)28-33-13-11-25(35-28)29(30,31)32;1-17-14-21(25-16-17)15-19-8-10-22(11-9-19)27-13-12-23-18(2)28-24(26-23)20-6-4-3-5-7-20/h2-11,13,21-22H,12,14-17H2,1H3,(H,37,38);3-11,17,21,25H,12-16H2,1-2H3/t21-,22+;17-,21-/m00/s1.

What are the key properties of 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?

5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 929.05 g/mol, XLogP of 10.41, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[2-[4-[[(2S,4S)-4-methylpyrrolidin-2-yl]methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole;(3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 161044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).