butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate

C34H48F3N6O8P — CID 87456086

About butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate (PubChem CID 87456086) has the molecular formula C34H48F3N6O8P and a molecular weight of 756.76 g/mol. Its IUPAC name is butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
• PubChem CID: 87456086
• Molecular Formula: C34H48F3N6O8P
• Molecular Weight: 756.76 g/mol
• Exact Mass: 756.32
• IUPAC Name: butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(OCC)OCC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3cccc(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C34H48F3N6O8P/c1-5-8-19-49-33(46)42-17-15-41(16-18-42)32(45)27(13-20-52(47,50-6-2)51-7-3)39-31(44)28-22-29(43-14-12-26(23-43)48-4)40-30(38-28)24-10-9-11-25(21-24)34(35,36)37/h9-11,21-22,26-27H,5-8,12-20,23H2,1-4H3,(H,39,44)/t26-,27-/m0/s1
• InChIKey: OEPONMXCOHHDBO-SVBPBHIXSA-N
• XLogP: 5.22
• TPSA: 152.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate (CID 87456086) is butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(OCC)OCC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3cccc(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate?

The InChIKey is OEPONMXCOHHDBO-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H48F3N6O8P/c1-5-8-19-49-33(46)42-17-15-41(16-18-42)32(45)27(13-20-52(47,50-6-2)51-7-3)39-31(44)28-22-29(43-14-12-26(23-43)48-4)40-30(38-28)24-10-9-11-25(21-24)34(35,36)37/h9-11,21-22,26-27H,5-8,12-20,23H2,1-4H3,(H,39,44)/t26-,27-/m0/s1.

What are the key properties of butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 756.76 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87456086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).