methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate

C43H47F3N4O6 — CID 155308548

About methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 155308548) has the molecular formula C43H47F3N4O6 and a molecular weight of 772.87 g/mol. Its IUPAC name is methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
• PubChem CID: 155308548
• Molecular Formula: C43H47F3N4O6
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.34
• IUPAC Name: methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCN(Cc2cc(C(F)(F)F)c(/C=C/c3cccc(-c4cccc(NC(=O)c5cc(OC)c(CN6CC[C@@H](O)C6)cn5)c4C)c3C)cc2OC)C1
• InChI: InChI=1S/C43H47F3N4O6/c1-26-28(12-13-29-19-39(54-3)31(18-36(29)43(44,45)46)23-49-16-14-30(22-49)42(53)56-5)8-6-9-34(26)35-10-7-11-37(27(35)2)48-41(52)38-20-40(55-4)32(21-47-38)24-50-17-15-33(51)25-50/h6-13,18-21,30,33,51H,14-17,22-25H2,1-5H3,(H,48,52)/b13-12+/t30-,33-/m1/s1
• InChIKey: NCCFCFSLDOPIAR-PMVWLCJNSA-N
• XLogP: 7.39
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate (CID 155308548) is methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(Cc2cc(C(F)(F)F)c(/C=C/c3cccc(-c4cccc(NC(=O)c5cc(OC)c(CN6CC[C@@H](O)C6)cn5)c4C)c3C)cc2OC)C1.

What is the InChIKey of methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?

The InChIKey is NCCFCFSLDOPIAR-PMVWLCJNSA-N. The full InChI is InChI=1S/C43H47F3N4O6/c1-26-28(12-13-29-19-39(54-3)31(18-36(29)43(44,45)46)23-49-16-14-30(22-49)42(53)56-5)8-6-9-34(26)35-10-7-11-37(27(35)2)48-41(52)38-20-40(55-4)32(21-47-38)24-50-17-15-33(51)25-50/h6-13,18-21,30,33,51H,14-17,22-25H2,1-5H3,(H,48,52)/b13-12+/t30-,33-/m1/s1.

What are the key properties of methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?

methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 772.87 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 155308548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).