5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate

C36H54F3N3O7 — CID 139317283

IUPAC5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1
InChIInChI=1S/C36H54F3N3O7/c1-31(2)13-19(14-32(3,4)40-31)47-28(43)22-25(37)23(29(44)48-20-15-33(5,6)41-34(7,8)16-20)27(39)24(26(22)38)30(45)49-21-17-35(9,10)42(46)36(11,12)18-21/h19-21,40-41,46H,13-18H2,1-12H3
InChIKeyPTKWVFVVIHBWLN-UHFFFAOYSA-N
MW697.84 g/mol
LogP6.60
Rot. Bonds6

About 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate

5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate (PubChem CID 139317283) has the molecular formula C36H54F3N3O7 and a molecular weight of 697.84 g/mol. Its IUPAC name is 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate
PubChem CID139317283
Molecular FormulaC36H54F3N3O7
Molecular Weight697.84 g/mol
Exact Mass697.39
IUPAC Name5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1
InChIInChI=1S/C36H54F3N3O7/c1-31(2)13-19(14-32(3,4)40-31)47-28(43)22-25(37)23(29(44)48-20-15-33(5,6)41-34(7,8)16-20)27(39)24(26(22)38)30(45)49-21-17-35(9,10)42(46)36(11,12)18-21/h19-21,40-41,46H,13-18H2,1-12H3
InChIKeyPTKWVFVVIHBWLN-UHFFFAOYSA-N
XLogP6.60
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate (CID 139317283) is 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate is CC1(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1.
What is the InChIKey of 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate?
The InChIKey is PTKWVFVVIHBWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54F3N3O7/c1-31(2)13-19(14-32(3,4)40-31)47-28(43)22-25(37)23(29(44)48-20-15-33(5,6)41-34(7,8)16-20)27(39)24(26(22)38)30(45)49-21-17-35(9,10)42(46)36(11,12)18-21/h19-21,40-41,46H,13-18H2,1-12H3.
What are the key properties of 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate?
5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate has a molecular weight of 697.84 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate is sourced from PubChem (CID 139317283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).