tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

C66H45F18N6O16P — CID 138487369

About tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (PubChem CID 138487369) has the molecular formula C66H45F18N6O16P and a molecular weight of 1551.05 g/mol. Its IUPAC name is tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• PubChem CID: 138487369
• Molecular Formula: C66H45F18N6O16P
• Molecular Weight: 1551.05 g/mol
• Exact Mass: 1550.23
• IUPAC Name: tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• SMILES: COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3ccc(C(F)(F)C(F)(F)F)cc3Oc3ccc(F)cc3OC)cc2=O)OCn2ccc(NC(=O)c3ccc(C(F)(F)C(F)(F)F)cc3Oc3ccc(F)cc3OC)cc2=O)c(=O)c1
• InChI: InChI=1S/C66H45F18N6O16P/c1-98-52-25-37(67)7-13-46(52)104-49-22-34(61(70,71)64(76,77)78)4-10-43(49)58(94)85-40-16-19-88(55(91)28-40)31-101-107(97,102-32-89-20-17-41(29-56(89)92)86-59(95)44-11-5-35(62(72,73)65(79,80)81)23-50(44)105-47-14-8-38(68)26-53(47)99-2)103-33-90-21-18-42(30-57(90)93)87-60(96)45-12-6-36(63(74,75)66(82,83)84)24-51(45)106-48-15-9-39(69)27-54(48)100-3/h4-30H,31-33H2,1-3H3,(H,85,94)(H,86,95)(H,87,96)
• InChIKey: HUWFWFWIYDTWPJ-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 253.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.05
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The IUPAC name of tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (CID 138487369) is tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

What is the SMILES notation for tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The canonical SMILES for tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3ccc(C(F)(F)C(F)(F)F)cc3Oc3ccc(F)cc3OC)cc2=O)OCn2ccc(NC(=O)c3ccc(C(F)(F)C(F)(F)F)cc3Oc3ccc(F)cc3OC)cc2=O)c(=O)c1.

What is the InChIKey of tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The InChIKey is HUWFWFWIYDTWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45F18N6O16P/c1-98-52-25-37(67)7-13-46(52)104-49-22-34(61(70,71)64(76,77)78)4-10-43(49)58(94)85-40-16-19-88(55(91)28-40)31-101-107(97,102-32-89-20-17-41(29-56(89)92)86-59(95)44-11-5-35(62(72,73)65(79,80)81)23-50(44)105-47-14-8-38(68)26-53(47)99-2)103-33-90-21-18-42(30-57(90)93)87-60(96)45-12-6-36(63(74,75)66(82,83)84)24-51(45)106-48-15-9-39(69)27-54(48)100-3/h4-30H,31-33H2,1-3H3,(H,85,94)(H,86,95)(H,87,96).

What are the key properties of tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate has a molecular weight of 1551.05 g/mol, XLogP of 16.14, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is sourced from PubChem (CID 138487369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).