2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate

C23H34F3N2O7P — CID 166098865

About 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate

2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate (PubChem CID 166098865) has the molecular formula C23H34F3N2O7P and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
• PubChem CID: 166098865
• Molecular Formula: C23H34F3N2O7P
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
• SMILES: CCOP(=O)(OCC)C(CC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(=O)OCCN1CCOCC1
• InChI: InChI=1S/C23H34F3N2O7P/c1-4-34-36(31,35-5-2)20(22(30)33-15-12-28-10-13-32-14-11-28)16-21(29)27-17(3)18-6-8-19(9-7-18)23(24,25)26/h6-9,17,20H,4-5,10-16H2,1-3H3,(H,27,29)/t17-,20?/m0/s1
• InChIKey: CLIDITIKDHSHEE-DIMJTDRSSA-N
• XLogP: 3.78
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?

The IUPAC name of 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate (CID 166098865) is 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?

The canonical SMILES for 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate is CCOP(=O)(OCC)C(CC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(=O)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?

The InChIKey is CLIDITIKDHSHEE-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H34F3N2O7P/c1-4-34-36(31,35-5-2)20(22(30)33-15-12-28-10-13-32-14-11-28)16-21(29)27-17(3)18-6-8-19(9-7-18)23(24,25)26/h6-9,17,20H,4-5,10-16H2,1-3H3,(H,27,29)/t17-,20?/m0/s1.

What are the key properties of 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?

2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate has a molecular weight of 538.50 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 2-diethoxyphosphoryl-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate is sourced from PubChem (CID 166098865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).