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

C40H63F2N3O8 — CID 139317294

IUPAC5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
SMILESCCN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C40H63F2N3O8/c1-16-43-35(2,3)18-24(19-36(43,4)5)51-32(46)27-17-28(33(47)52-25-20-37(6,7)44(49-14)38(8,9)21-25)31(42)29(30(27)41)34(48)53-26-22-39(10,11)45(50-15)40(12,13)23-26/h17,24-26H,16,18-23H2,1-15H3
InChIKeyAZSSAIOALXLZLT-UHFFFAOYSA-N
MW751.95 g/mol
LogP7.64
Rot. Bonds9

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

5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate (PubChem CID 139317294) has the molecular formula C40H63F2N3O8 and a molecular weight of 751.95 g/mol. Its IUPAC name is 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
PubChem CID139317294
Molecular FormulaC40H63F2N3O8
Molecular Weight751.95 g/mol
Exact Mass751.46
IUPAC Name5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
SMILESCCN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C
InChIInChI=1S/C40H63F2N3O8/c1-16-43-35(2,3)18-24(19-36(43,4)5)51-32(46)27-17-28(33(47)52-25-20-37(6,7)44(49-14)38(8,9)21-25)31(42)29(30(27)41)34(48)53-26-22-39(10,11)45(50-15)40(12,13)23-26/h17,24-26H,16,18-23H2,1-15H3
InChIKeyAZSSAIOALXLZLT-UHFFFAOYSA-N
XLogP7.64
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate (CID 139317294) is 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate is CCN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c(F)c(C(=O)OC3CC(C)(C)N(OC)C(C)(C)C3)c2F)CC1(C)C.
What is the InChIKey of 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
The InChIKey is AZSSAIOALXLZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63F2N3O8/c1-16-43-35(2,3)18-24(19-36(43,4)5)51-32(46)27-17-28(33(47)52-25-20-37(6,7)44(49-14)38(8,9)21-25)31(42)29(30(27)41)34(48)53-26-22-39(10,11)45(50-15)40(12,13)23-26/h17,24-26H,16,18-23H2,1-15H3.
What are the key properties of 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate?
5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate has a molecular weight of 751.95 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate is sourced from PubChem (CID 139317294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).