butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C35H42F3N4O7P — CID 87200341

About butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 87200341) has the molecular formula C35H42F3N4O7P and a molecular weight of 718.71 g/mol. Its IUPAC name is butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 87200341
• Molecular Formula: C35H42F3N4O7P
• Molecular Weight: 718.71 g/mol
• Exact Mass: 718.27
• IUPAC Name: butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccccc3)cc(-c3cccc(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C35H42F3N4O7P/c1-4-7-20-47-34(45)42-18-16-41(17-19-42)33(44)31(24-50(46,48-5-2)49-6-3)40-32(43)30-23-27(25-12-9-8-10-13-25)22-29(39-30)26-14-11-15-28(21-26)35(36,37)38/h8-15,21-23,31H,4-7,16-20,24H2,1-3H3,(H,40,43)/t31-/m0/s1
• InChIKey: HHPWHBCNORQYDM-HKBQPEDESA-N
• XLogP: 6.88
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 87200341) is butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCC)OCC)NC(=O)c2cc(-c3ccccc3)cc(-c3cccc(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is HHPWHBCNORQYDM-HKBQPEDESA-N. The full InChI is InChI=1S/C35H42F3N4O7P/c1-4-7-20-47-34(45)42-18-16-41(17-19-42)33(44)31(24-50(46,48-5-2)49-6-3)40-32(43)30-23-27(25-12-9-8-10-13-25)22-29(39-30)26-14-11-15-28(21-26)35(36,37)38/h8-15,21-23,31H,4-7,16-20,24H2,1-3H3,(H,40,43)/t31-/m0/s1.

What are the key properties of butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 718.71 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-3-diethoxyphosphoryl-2-[[4-phenyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87200341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).