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

C31H31F3N4O4 — CID 59026395

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

methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 59026395) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is methyl (3R,4S)-4-[2-[4-[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 (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
• PubChem CID: 59026395
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: methyl (3R,4S)-4-[2-[4-[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]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C31H31F3N4O4/c1-20-26(36-28(42-20)22-6-4-3-5-7-22)15-17-41-24-12-9-21(10-13-24)8-11-23-18-38(19-25(23)29(39)40-2)30-35-16-14-27(37-30)31(32,33)34/h3-7,9-10,12-14,16,23,25H,8,11,15,17-19H2,1-2H3/t23-,25+/m1/s1
• InChIKey: VGUATHVKKAOQHQ-NOZRDPDXSA-N
• XLogP: 5.94
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[2-[4-[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 (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 59026395) is methyl (3R,4S)-4-[2-[4-[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 (3R,4S)-4-[2-[4-[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 (3R,4S)-4-[2-[4-[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]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of methyl (3R,4S)-4-[2-[4-[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 VGUATHVKKAOQHQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-20-26(36-28(42-20)22-6-4-3-5-7-22)15-17-41-24-12-9-21(10-13-24)8-11-23-18-38(19-25(23)29(39)40-2)30-35-16-14-27(37-30)31(32,33)34/h3-7,9-10,12-14,16,23,25H,8,11,15,17-19H2,1-2H3/t23-,25+/m1/s1.

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

methyl (3R,4S)-4-[2-[4-[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 580.61 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-[2-[4-[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 59026395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).