(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate

C27H30FNO2 — CID 129197909

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate
SMILESCC1(C)CC(OC(=O)c2cc3ccc(C4C=CC=CC=C4)cc3cc2F)CC(C)(C)N1
InChIInChI=1S/C27H30FNO2/c1-26(2)16-22(17-27(3,4)29-26)31-25(30)23-14-20-12-11-19(13-21(20)15-24(23)28)18-9-7-5-6-8-10-18/h5-15,18,22,29H,16-17H2,1-4H3
InChIKeyMYTXFVLRSSJOLY-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.21
Rot. Bonds3

About (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate

(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate (PubChem CID 129197909) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate
PubChem CID129197909
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate
SMILESCC1(C)CC(OC(=O)c2cc3ccc(C4C=CC=CC=C4)cc3cc2F)CC(C)(C)N1
InChIInChI=1S/C27H30FNO2/c1-26(2)16-22(17-27(3,4)29-26)31-25(30)23-14-20-12-11-19(13-21(20)15-24(23)28)18-9-7-5-6-8-10-18/h5-15,18,22,29H,16-17H2,1-4H3
InChIKeyMYTXFVLRSSJOLY-UHFFFAOYSA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate
CID 129197862
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
CID 129197853
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
CID 129197852
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
bis(2,2,6,6-tetramethylpiperidin-4-yl) naphthalene-2,7-dicarboxylate
CID 118874290
tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418717
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)cyclohexyl]cyclohexane-1-carboxylate
CID 129197891
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohexyl)benzoate
CID 129197866
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
CID 170392992
(2,2,6,6-tetramethylpiperidin-4-yl) 8-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-2-yl]naphthalene-1-carboxylate
CID 118874333
(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzoylbenzoate
CID 10904615

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate (CID 129197909) is (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate is CC1(C)CC(OC(=O)c2cc3ccc(C4C=CC=CC=C4)cc3cc2F)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate?
The InChIKey is MYTXFVLRSSJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-26(2)16-22(17-27(3,4)29-26)31-25(30)23-14-20-12-11-19(13-21(20)15-24(23)28)18-9-7-5-6-8-10-18/h5-15,18,22,29H,16-17H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate?
(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 6.21, 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) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 129197909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).