(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate

C37H51FN2O4 — CID 118874366

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate
SMILESCC1(C)CC(OC(=O)/C=C/CCc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)cc3)cc2CF)CC(C)(C)N1
InChIInChI=1S/C37H51FN2O4/c1-34(2)20-30(21-35(3,4)39-34)43-32(41)12-10-9-11-25-15-18-28(19-29(25)24-38)26-13-16-27(17-14-26)33(42)44-31-22-36(5,6)40-37(7,8)23-31/h10,12-19,30-31,39-40H,9,11,20-24H2,1-8H3/b12-10+
InChIKeyWRHYEWBPYWDYKB-ZRDIBKRKSA-N
MW606.82 g/mol
LogP7.63
Rot. Bonds9

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate (PubChem CID 118874366) has the molecular formula C37H51FN2O4 and a molecular weight of 606.82 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate
PubChem CID118874366
Molecular FormulaC37H51FN2O4
Molecular Weight606.82 g/mol
Exact Mass606.38
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate
SMILESCC1(C)CC(OC(=O)/C=C/CCc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)cc3)cc2CF)CC(C)(C)N1
InChIInChI=1S/C37H51FN2O4/c1-34(2)20-30(21-35(3,4)39-34)43-32(41)12-10-9-11-25-15-18-28(19-29(25)24-38)26-13-16-27(17-14-26)33(42)44-31-22-36(5,6)40-37(7,8)23-31/h10,12-19,30-31,39-40H,9,11,20-24H2,1-8H3/b12-10+
InChIKeyWRHYEWBPYWDYKB-ZRDIBKRKSA-N
XLogP7.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate 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 (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate (CID 118874366) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate is CC1(C)CC(OC(=O)/C=C/CCc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)cc3)cc2CF)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate?
The InChIKey is WRHYEWBPYWDYKB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C37H51FN2O4/c1-34(2)20-30(21-35(3,4)39-34)43-32(41)12-10-9-11-25-15-18-28(19-29(25)24-38)26-13-16-27(17-14-26)33(42)44-31-22-36(5,6)40-37(7,8)23-31/h10,12-19,30-31,39-40H,9,11,20-24H2,1-8H3/b12-10+.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate has a molecular weight of 606.82 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-(fluoromethyl)-4-[(E)-5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypent-3-enyl]phenyl]benzoate is sourced from PubChem (CID 118874366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).