(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate

C29H31F2NO3 — CID 129197835

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)c(F)c3)c(F)c2)CC(C)(C)N1O
InChIInChI=1S/C29H31F2NO3/c1-28(2)17-22(18-29(3,4)32(28)34)35-27(33)21-12-14-24(26(31)16-21)20-11-13-23(25(30)15-20)19-9-7-5-6-8-10-19/h5-16,19,22,34H,17-18H2,1-4H3
InChIKeyYHTKASUDFMZGIB-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.97
Rot. Bonds4

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate (PubChem CID 129197835) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate
PubChem CID129197835
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)c(F)c3)c(F)c2)CC(C)(C)N1O
InChIInChI=1S/C29H31F2NO3/c1-28(2)17-22(18-29(3,4)32(28)34)35-27(33)21-12-14-24(26(31)16-21)20-11-13-23(25(30)15-20)19-9-7-5-6-8-10-19/h5-16,19,22,34H,17-18H2,1-4H3
InChIKeyYHTKASUDFMZGIB-UHFFFAOYSA-N
XLogP6.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.97
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-yl-3-fluorophenyl)-3-fluorobenzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate (CID 129197835) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)c(F)c3)c(F)c2)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-yl-3-fluorophenyl)-3-fluorobenzoate?
The InChIKey is YHTKASUDFMZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-28(2)17-22(18-29(3,4)32(28)34)35-27(33)21-12-14-24(26(31)16-21)20-11-13-23(25(30)15-20)19-9-7-5-6-8-10-19/h5-16,19,22,34H,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-yl-3-fluorophenyl)-3-fluorobenzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-yl-3-fluorophenyl)-3-fluorobenzoate has a molecular weight of 479.57 g/mol, XLogP of 6.97, 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-yl-3-fluorophenyl)-3-fluorobenzoate is sourced from PubChem (CID 129197835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).