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

C37H57F2N3O8 — CID 139317425

IUPAC1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
SMILESCN1C(C)(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C37H57F2N3O8/c1-32(2)15-21(16-33(3,4)40(32)13)50-31(45)26-27(38)24(29(43)48-22-17-34(5,6)41(46)35(7,8)18-22)14-25(28(26)39)30(44)49-23-19-36(9,10)42(47)37(11,12)20-23/h14,21-23,46-47H,15-20H2,1-13H3
InChIKeyAUQPWZUCNHWMAZ-UHFFFAOYSA-N
MW709.87 g/mol
LogP6.91
Rot. Bonds6

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

1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate (PubChem CID 139317425) has the molecular formula C37H57F2N3O8 and a molecular weight of 709.87 g/mol. Its IUPAC name is 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
PubChem CID139317425
Molecular FormulaC37H57F2N3O8
Molecular Weight709.87 g/mol
Exact Mass709.41
IUPAC Name1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
SMILESCN1C(C)(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C37H57F2N3O8/c1-32(2)15-21(16-33(3,4)40(32)13)50-31(45)26-27(38)24(29(43)48-22-17-34(5,6)41(46)35(7,8)18-22)14-25(28(26)39)30(44)49-23-19-36(9,10)42(47)37(11,12)20-23/h14,21-23,46-47H,15-20H2,1-13H3
InChIKeyAUQPWZUCNHWMAZ-UHFFFAOYSA-N
XLogP6.91
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The IUPAC name of 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate (CID 139317425) is 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate is CN1C(C)(C)CC(OC(=O)c2c(F)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC1(C)C.
What is the InChIKey of 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The InChIKey is AUQPWZUCNHWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57F2N3O8/c1-32(2)15-21(16-33(3,4)40(32)13)50-31(45)26-27(38)24(29(43)48-22-17-34(5,6)41(46)35(7,8)18-22)14-25(28(26)39)30(44)49-23-19-36(9,10)42(47)37(11,12)20-23/h14,21-23,46-47H,15-20H2,1-13H3.
What are the key properties of 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate has a molecular weight of 709.87 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate is sourced from PubChem (CID 139317425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).