(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate

C33H42F4N2O4 — CID 118874374

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(F)(F)F)c3F)cc2)CC(C)(C)N1
InChIInChI=1S/C33H42F4N2O4/c1-29(2)15-21(16-30(3,4)38-29)42-27(40)20-11-9-19(10-12-20)23-13-14-24(25(26(23)34)33(35,36)37)28(41)43-22-17-31(5,6)39-32(7,8)18-22/h9-14,21-22,38-39H,15-18H2,1-8H3
InChIKeyMDAIIHLMOQPTLZ-UHFFFAOYSA-N
MW606.70 g/mol
LogP7.44
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate (PubChem CID 118874374) has the molecular formula C33H42F4N2O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate
PubChem CID118874374
Molecular FormulaC33H42F4N2O4
Molecular Weight606.70 g/mol
Exact Mass606.31
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(F)(F)F)c3F)cc2)CC(C)(C)N1
InChIInChI=1S/C33H42F4N2O4/c1-29(2)15-21(16-30(3,4)38-29)42-27(40)20-11-9-19(10-12-20)23-13-14-24(25(26(23)34)33(35,36)37)28(41)43-22-17-31(5,6)39-32(7,8)18-22/h9-14,21-22,38-39H,15-18H2,1-8H3
InChIKeyMDAIIHLMOQPTLZ-UHFFFAOYSA-N
XLogP7.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 57.44
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) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate (CID 118874374) is (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(F)(F)F)c3F)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate?
The InChIKey is MDAIIHLMOQPTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F4N2O4/c1-29(2)15-21(16-30(3,4)38-29)42-27(40)20-11-9-19(10-12-20)23-13-14-24(25(26(23)34)33(35,36)37)28(41)43-22-17-31(5,6)39-32(7,8)18-22/h9-14,21-22,38-39H,15-18H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate has a molecular weight of 606.70 g/mol, XLogP of 7.44, 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) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 118874374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).