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

C26H28F3N4O8P — CID 118938853

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

[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate (PubChem CID 118938853) has the molecular formula C26H28F3N4O8P and a molecular weight of 612.50 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate
• PubChem CID: 118938853
• Molecular Formula: C26H28F3N4O8P
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.16
• IUPAC Name: [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate
• SMILES: Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)COP(=O)(O)O)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H28F3N4O8P/c1-16-2-3-19(31-25(35)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-39-9-7-33)32-24(11-17)40-14-20(34)15-41-42(36,37)38/h2-5,10-13,20,34H,6-9,14-15H2,1H3,(H,31,35)(H2,36,37,38)/t20-/m1/s1
• InChIKey: NDGFOXSFNRYBBV-HXUWFJFHSA-N
• XLogP: 3.41
• TPSA: 163.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate (CID 118938853) is [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate.

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

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

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

The InChIKey is NDGFOXSFNRYBBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28F3N4O8P/c1-16-2-3-19(31-25(35)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-39-9-7-33)32-24(11-17)40-14-20(34)15-41-42(36,37)38/h2-5,10-13,20,34H,6-9,14-15H2,1H3,(H,31,35)(H2,36,37,38)/t20-/m1/s1.

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

[(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate has a molecular weight of 612.50 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[[4-[2-methyl-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 118938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).