N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide

C21H33F3N2O5 — CID 164604525

IUPACN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCCC(COC(F)(F)F)C1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C21H33F3N2O5/c1-14(29-12-20-7-5-17(6-8-20)30-13-20)18(25-15(2)27)19(28)26-9-3-4-16(10-26)11-31-21(22,23)24/h14,16-18H,3-13H2,1-2H3,(H,25,27)
InChIKeyYRZPRULYPPGWRR-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.63
Rot. Bonds8

About N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide

N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide (PubChem CID 164604525) has the molecular formula C21H33F3N2O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide
PubChem CID164604525
Molecular FormulaC21H33F3N2O5
Molecular Weight450.50 g/mol
Exact Mass450.23
IUPAC NameN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCCC(COC(F)(F)F)C1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C21H33F3N2O5/c1-14(29-12-20-7-5-17(6-8-20)30-13-20)18(25-15(2)27)19(28)26-9-3-4-16(10-26)11-31-21(22,23)24/h14,16-18H,3-13H2,1-2H3,(H,25,27)
InChIKeyYRZPRULYPPGWRR-UHFFFAOYSA-N
XLogP2.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide (CID 164604525) is N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCCC(COC(F)(F)F)C1)C(C)OCC12CCC(CC1)OC2.
What is the InChIKey of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide?
The InChIKey is YRZPRULYPPGWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O5/c1-14(29-12-20-7-5-17(6-8-20)30-13-20)18(25-15(2)27)19(28)26-9-3-4-16(10-26)11-31-21(22,23)24/h14,16-18H,3-13H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide?
N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 164604525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).