(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate

C32H45FN2O2 — CID 118874409

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate
SMILESCC1(C)CC(Cc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(F)c3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H45FN2O2/c1-29(2)17-22(18-30(3,4)34-29)15-21-9-11-23(12-10-21)24-13-14-26(27(33)16-24)28(36)37-25-19-31(5,6)35-32(7,8)20-25/h9-14,16,22,25,34-35H,15,17-20H2,1-8H3
InChIKeyMANPQLUAYZVCLN-UHFFFAOYSA-N
MW508.72 g/mol
LogP7.06
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate (PubChem CID 118874409) has the molecular formula C32H45FN2O2 and a molecular weight of 508.72 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate
PubChem CID118874409
Molecular FormulaC32H45FN2O2
Molecular Weight508.72 g/mol
Exact Mass508.35
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate
SMILESCC1(C)CC(Cc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(F)c3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H45FN2O2/c1-29(2)17-22(18-30(3,4)34-29)15-21-9-11-23(12-10-21)24-13-14-26(27(33)16-24)28(36)37-25-19-31(5,6)35-32(7,8)20-25/h9-14,16,22,25,34-35H,15,17-20H2,1-8H3
InChIKeyMANPQLUAYZVCLN-UHFFFAOYSA-N
XLogP7.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate (CID 118874409) is (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate is CC1(C)CC(Cc2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(F)c3)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate?
The InChIKey is MANPQLUAYZVCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O2/c1-29(2)17-22(18-30(3,4)34-29)15-21-9-11-23(12-10-21)24-13-14-26(27(33)16-24)28(36)37-25-19-31(5,6)35-32(7,8)20-25/h9-14,16,22,25,34-35H,15,17-20H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate has a molecular weight of 508.72 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 118874409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).