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

C32H43FN2O4 — CID 118874281

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(F)c3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H43FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)22-13-14-25(26(33)15-22)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-15,23-24,34-35H,16-19H2,1-8H3
InChIKeyBPUCVSWBZBBIEB-UHFFFAOYSA-N
MW538.70 g/mol
LogP6.42
Rot. Bonds5

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

(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate (PubChem CID 118874281) has the molecular formula C32H43FN2O4 and a molecular weight of 538.70 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate
PubChem CID118874281
Molecular FormulaC32H43FN2O4
Molecular Weight538.70 g/mol
Exact Mass538.32
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(F)c3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H43FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)22-13-14-25(26(33)15-22)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-15,23-24,34-35H,16-19H2,1-8H3
InChIKeyBPUCVSWBZBBIEB-UHFFFAOYSA-N
XLogP6.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate (CID 118874281) is (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]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)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate is CC1(C)CC(OC(=O)c2ccc(-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)oxycarbonylphenyl]benzoate?
The InChIKey is BPUCVSWBZBBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)22-13-14-25(26(33)15-22)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-15,23-24,34-35H,16-19H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate has a molecular weight of 538.70 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 118874281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).