tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

C63H45F12N6O13P — CID 138487376

About tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (PubChem CID 138487376) has the molecular formula C63H45F12N6O13P and a molecular weight of 1353.03 g/mol. Its IUPAC name is tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• PubChem CID: 138487376
• Molecular Formula: C63H45F12N6O13P
• Molecular Weight: 1353.03 g/mol
• Exact Mass: 1352.26
• IUPAC Name: tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• SMILES: Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3cc(C(F)(F)F)ccc3Oc3ccc(F)cc3C)cc2=O)OCn2ccc(NC(=O)c3cc(C(F)(F)F)ccc3Oc3ccc(F)cc3C)cc2=O)c(=O)c1
• InChI: InChI=1S/C63H45F12N6O13P/c1-34-22-40(64)7-13-49(34)92-52-10-4-37(61(67,68)69)25-46(52)58(85)76-43-16-19-79(55(82)28-43)31-89-95(88,90-32-80-20-17-44(29-56(80)83)77-59(86)47-26-38(62(70,71)72)5-11-53(47)93-50-14-8-41(65)23-35(50)2)91-33-81-21-18-45(30-57(81)84)78-60(87)48-27-39(63(73,74)75)6-12-54(48)94-51-15-9-42(66)24-36(51)3/h4-30H,31-33H2,1-3H3,(H,76,85)(H,77,86)(H,78,87)
• InChIKey: ILUWMKIQHWLZRY-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 225.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.03
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The IUPAC name of tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (CID 138487376) is tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

What is the SMILES notation for tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The canonical SMILES for tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3cc(C(F)(F)F)ccc3Oc3ccc(F)cc3C)cc2=O)OCn2ccc(NC(=O)c3cc(C(F)(F)F)ccc3Oc3ccc(F)cc3C)cc2=O)c(=O)c1.

What is the InChIKey of tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The InChIKey is ILUWMKIQHWLZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45F12N6O13P/c1-34-22-40(64)7-13-49(34)92-52-10-4-37(61(67,68)69)25-46(52)58(85)76-43-16-19-79(55(82)28-43)31-89-95(88,90-32-80-20-17-44(29-56(80)83)77-59(86)47-26-38(62(70,71)72)5-11-53(47)93-50-14-8-41(65)23-35(50)2)91-33-81-21-18-45(30-57(81)84)78-60(87)48-27-39(63(73,74)75)6-12-54(48)94-51-15-9-42(66)24-36(51)3/h4-30H,31-33H2,1-3H3,(H,76,85)(H,77,86)(H,78,87).

What are the key properties of tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate has a molecular weight of 1353.03 g/mol, XLogP of 15.14, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is sourced from PubChem (CID 138487376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).