methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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

C54H55F3N6O8 — CID 158567878

About methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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

methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 158567878) has the molecular formula C54H55F3N6O8 and a molecular weight of 973.06 g/mol. Its IUPAC name is methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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: methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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: 158567878
• Molecular Formula: C54H55F3N6O8
• Molecular Weight: 973.06 g/mol
• Exact Mass: 972.40
• IUPAC Name: methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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: COC(=O)[C@@H]1CN[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C29H27F3N4O4.C25H28N2O4/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;1-17-23(27-24(31-17)19-6-4-3-5-7-19)12-13-30-22-10-8-18(9-11-22)14-21-15-20(16-26-21)25(28)29-2/h2-11,13,21-22H,12,14-17H2,1H3,(H,37,38);3-11,20-21,26H,12-16H2,1-2H3/t21-,22+;20-,21+/m00/s1
• InChIKey: HRSALGNUIMZVKF-HWDVDCTCSA-N
• XLogP: 9.57
• TPSA: 175.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.06
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 158567878) is methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 COC(=O)[C@@H]1CN[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C[C@H](C(=O)O)CN2c2nccc(C(F)(F)F)n2)cc1.

What is the InChIKey of methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 HRSALGNUIMZVKF-HWDVDCTCSA-N. The full InChI is InChI=1S/C29H27F3N4O4.C25H28N2O4/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;1-17-23(27-24(31-17)19-6-4-3-5-7-19)12-13-30-22-10-8-18(9-11-22)14-21-15-20(16-26-21)25(28)29-2/h2-11,13,21-22H,12,14-17H2,1H3,(H,37,38);3-11,20-21,26H,12-16H2,1-2H3/t21-,22+;20-,21+/m00/s1.

What are the key properties of methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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?

methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 973.06 g/mol, XLogP of 9.57, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate;(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 158567878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).