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

C57H61F3N6O8 — CID 159476255

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

methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 159476255) has the molecular formula C57H61F3N6O8 and a molecular weight of 1015.14 g/mol. Its IUPAC name is methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• PubChem CID: 159476255
• Molecular Formula: C57H61F3N6O8
• Molecular Weight: 1015.14 g/mol
• Exact Mass: 1014.45
• IUPAC Name: methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CNC[C@@H]1CCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.COC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1
• InChI: InChI=1S/C31H31F3N4O4.C26H30N2O4/c1-20-26(36-28(42-20)22-8-4-3-5-9-22)14-16-41-24-10-6-7-21(17-24)11-12-23-18-38(19-25(23)29(39)40-2)30-35-15-13-27(37-30)31(32,33)34;1-18-24(28-25(32-18)20-8-4-3-5-9-20)13-14-31-22-10-6-7-19(15-22)11-12-21-16-27-17-23(21)26(29)30-2/h3-10,13,15,17,23,25H,11-12,14,16,18-19H2,1-2H3;3-10,15,21,23,27H,11-14,16-17H2,1-2H3/t23-,25+;21-,23+/m10/s1
• InChIKey: LWKMCMSXKPXZCJ-SDBDOFFUSA-N
• XLogP: 10.15
• TPSA: 164.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.14
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 159476255) is methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@@H]1CCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.COC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.

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

The InChIKey is LWKMCMSXKPXZCJ-SDBDOFFUSA-N. The full InChI is InChI=1S/C31H31F3N4O4.C26H30N2O4/c1-20-26(36-28(42-20)22-8-4-3-5-9-22)14-16-41-24-10-6-7-21(17-24)11-12-23-18-38(19-25(23)29(39)40-2)30-35-15-13-27(37-30)31(32,33)34;1-18-24(28-25(32-18)20-8-4-3-5-9-20)13-14-31-22-10-6-7-19(15-22)11-12-21-16-27-17-23(21)26(29)30-2/h3-10,13,15,17,23,25H,11-12,14,16,18-19H2,1-2H3;3-10,15,21,23,27H,11-14,16-17H2,1-2H3/t23-,25+;21-,23+/m10/s1.

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

methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 1015.14 g/mol, XLogP of 10.15, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate;methyl (3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 159476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).