ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate

C34H44F3N4O8P — CID 118938871

About ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate

ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate (PubChem CID 118938871) has the molecular formula C34H44F3N4O8P and a molecular weight of 724.71 g/mol. Its IUPAC name is ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate
• PubChem CID: 118938871
• Molecular Formula: C34H44F3N4O8P
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.28
• IUPAC Name: ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate
• SMILES: Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCC(O)COP(=O)(OC(C)(C)C)OC(C)(C)C)nc(N2CCOCC2)c1
• InChI: InChI=1S/C34H44F3N4O8P/c1-22-8-9-25(39-31(43)28-18-24(10-11-38-28)34(35,36)37)19-27(22)23-16-29(41-12-14-45-15-13-41)40-30(17-23)46-20-26(42)21-47-50(44,48-32(2,3)4)49-33(5,6)7/h8-11,16-19,26,42H,12-15,20-21H2,1-7H3,(H,39,43)
• InChIKey: SPEVCLDLHCNDBH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 141.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate?

The IUPAC name of ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate (CID 118938871) is ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate.

What is the SMILES notation for ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate?

The canonical SMILES for ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OCC(O)COP(=O)(OC(C)(C)C)OC(C)(C)C)nc(N2CCOCC2)c1.

What is the InChIKey of ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate?

The InChIKey is SPEVCLDLHCNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N4O8P/c1-22-8-9-25(39-31(43)28-18-24(10-11-38-28)34(35,36)37)19-27(22)23-16-29(41-12-14-45-15-13-41)40-30(17-23)46-20-26(42)21-47-50(44,48-32(2,3)4)49-33(5,6)7/h8-11,16-19,26,42H,12-15,20-21H2,1-7H3,(H,39,43).

What are the key properties of ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate?

ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate has a molecular weight of 724.71 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] phosphate is sourced from PubChem (CID 118938871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).