(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate

C23H27F2NO2 — CID 129197862

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2cc(F)c(C3C=CC=CC=C3)cc2F)CC(C)(C)N1
InChIInChI=1S/C23H27F2NO2/c1-22(2)13-16(14-23(3,4)26-22)28-21(27)18-12-19(24)17(11-20(18)25)15-9-7-5-6-8-10-15/h5-12,15-16,26H,13-14H2,1-4H3
InChIKeyNPHZJEGIOBCRQK-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.20
Rot. Bonds3

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate (PubChem CID 129197862) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate
PubChem CID129197862
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2cc(F)c(C3C=CC=CC=C3)cc2F)CC(C)(C)N1
InChIInChI=1S/C23H27F2NO2/c1-22(2)13-16(14-23(3,4)26-22)28-21(27)18-12-19(24)17(11-20(18)25)15-9-7-5-6-8-10-15/h5-12,15-16,26H,13-14H2,1-4H3
InChIKeyNPHZJEGIOBCRQK-UHFFFAOYSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate
CID 129197909
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
CID 129197853
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
CID 118874491
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
CID 129197852
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
5-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 70231600
tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418717
bis(2,2,6,6-tetramethylpiperidin-4-yl) naphthalene-2,7-dicarboxylate
CID 118874290
(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzoylbenzoate
CID 10904615
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
CID 170392992
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)benzoate
CID 129197866
tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
CID 122415009

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate (CID 129197862) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate is CC1(C)CC(OC(=O)c2cc(F)c(C3C=CC=CC=C3)cc2F)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate?
The InChIKey is NPHZJEGIOBCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-22(2)13-16(14-23(3,4)26-22)28-21(27)18-12-19(24)17(11-20(18)25)15-9-7-5-6-8-10-15/h5-12,15-16,26H,13-14H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate has a molecular weight of 387.47 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate is sourced from PubChem (CID 129197862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).