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]piperidine-4-carboxylic acid

C43H47F3N4O6 — CID 166891873

About 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]piperidine-4-carboxylic acid

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]piperidine-4-carboxylic acid (PubChem CID 166891873) has the molecular formula C43H47F3N4O6 and a molecular weight of 772.87 g/mol. Its IUPAC name is 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]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 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]piperidine-4-carboxylic acid
• PubChem CID: 166891873
• Molecular Formula: C43H47F3N4O6
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.34
• IUPAC Name: 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]piperidine-4-carboxylic acid
• SMILES: COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(C(=O)O)CC1
• InChI: InChI=1S/C43H47F3N4O6/c1-26-28(11-12-30-20-39(55-3)31(19-36(30)43(44,45)46)23-49-16-13-29(14-17-49)42(53)54)7-5-8-34(26)35-9-6-10-37(27(35)2)48-41(52)38-21-40(56-4)32(22-47-38)24-50-18-15-33(51)25-50/h5-12,19-22,29,33,51H,13-18,23-25H2,1-4H3,(H,48,52)(H,53,54)/b12-11+/t33-/m1/s1
• InChIKey: BAXPHGIIVVWFDC-ZIVZUKISSA-N
• XLogP: 7.69
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]piperidine-4-carboxylic acid?

The IUPAC name of 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]piperidine-4-carboxylic acid (CID 166891873) is 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]piperidine-4-carboxylic acid.

What is the SMILES notation for 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]piperidine-4-carboxylic acid?

The canonical SMILES for 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]piperidine-4-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)c3C)c2C)c(C(F)(F)F)cc1CN1CCC(C(=O)O)CC1.

What is the InChIKey of 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]piperidine-4-carboxylic acid?

The InChIKey is BAXPHGIIVVWFDC-ZIVZUKISSA-N. The full InChI is InChI=1S/C43H47F3N4O6/c1-26-28(11-12-30-20-39(55-3)31(19-36(30)43(44,45)46)23-49-16-13-29(14-17-49)42(53)54)7-5-8-34(26)35-9-6-10-37(27(35)2)48-41(52)38-21-40(56-4)32(22-47-38)24-50-18-15-33(51)25-50/h5-12,19-22,29,33,51H,13-18,23-25H2,1-4H3,(H,48,52)(H,53,54)/b12-11+/t33-/m1/s1.

What are the key properties of 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]piperidine-4-carboxylic acid?

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]piperidine-4-carboxylic acid has a molecular weight of 772.87 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 166891873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).