(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate

C25H32FNO3 — CID 129206467

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(CCC3C=CC=CC=C3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C25H32FNO3/c1-24(2)16-20(17-25(3,4)27(24)29)30-23(28)21-14-13-19(15-22(21)26)12-11-18-9-7-5-6-8-10-18/h5-10,13-15,18,20,29H,11-12,16-17H2,1-4H3
InChIKeyFKCGWPSQDIKAIW-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.62
Rot. Bonds5

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate (PubChem CID 129206467) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate
PubChem CID129206467
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(CCC3C=CC=CC=C3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C25H32FNO3/c1-24(2)16-20(17-25(3,4)27(24)29)30-23(28)21-14-13-19(15-22(21)26)12-11-18-9-7-5-6-8-10-18/h5-10,13-15,18,20,29H,11-12,16-17H2,1-4H3
InChIKeyFKCGWPSQDIKAIW-UHFFFAOYSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate (CID 129206467) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate is CC1(C)CC(OC(=O)c2ccc(CCC3C=CC=CC=C3)cc2F)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate?
The InChIKey is FKCGWPSQDIKAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-24(2)16-20(17-25(3,4)27(24)29)30-23(28)21-14-13-19(15-22(21)26)12-11-18-9-7-5-6-8-10-18/h5-10,13-15,18,20,29H,11-12,16-17H2,1-4H3.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate has a molecular weight of 413.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(2-cyclohepta-2,4,6-trien-1-ylethyl)-2-fluorobenzoate is sourced from PubChem (CID 129206467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).