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

C29H37F2NO3 — CID 129197869

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2c(F)cc(C3CCC(C4C=CC=CC=C4)CC3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C29H37F2NO3/c1-28(2)17-23(18-29(3,4)32(28)34)35-27(33)26-24(30)15-22(16-25(26)31)21-13-11-20(12-14-21)19-9-7-5-6-8-10-19/h5-10,15-16,19-21,23,34H,11-14,17-18H2,1-4H3
InChIKeyQDMMWAXSZOSLPX-UHFFFAOYSA-N
MW485.62 g/mol
LogP7.10
Rot. Bonds4

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

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate (PubChem CID 129197869) has the molecular formula C29H37F2NO3 and a molecular weight of 485.62 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate
PubChem CID129197869
Molecular FormulaC29H37F2NO3
Molecular Weight485.62 g/mol
Exact Mass485.27
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2c(F)cc(C3CCC(C4C=CC=CC=C4)CC3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C29H37F2NO3/c1-28(2)17-23(18-29(3,4)32(28)34)35-27(33)26-24(30)15-22(16-25(26)31)21-13-11-20(12-14-21)19-9-7-5-6-8-10-19/h5-10,15-16,19-21,23,34H,11-14,17-18H2,1-4H3
InChIKeyQDMMWAXSZOSLPX-UHFFFAOYSA-N
XLogP7.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.10
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-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate (CID 129197869) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate is CC1(C)CC(OC(=O)c2c(F)cc(C3CCC(C4C=CC=CC=C4)CC3)cc2F)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate?
The InChIKey is QDMMWAXSZOSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2NO3/c1-28(2)17-23(18-29(3,4)32(28)34)35-27(33)26-24(30)15-22(16-25(26)31)21-13-11-20(12-14-21)19-9-7-5-6-8-10-19/h5-10,15-16,19-21,23,34H,11-14,17-18H2,1-4H3.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate has a molecular weight of 485.62 g/mol, XLogP of 7.10, 4 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-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)-2,6-difluorobenzoate is sourced from PubChem (CID 129197869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).