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

C20H31F3N2O4 — CID 164604132

IUPACN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C20H31F3N2O4/c1-13(28-11-19-7-3-16(4-8-19)29-12-19)17(24-14(2)26)18(27)25-9-5-15(6-10-25)20(21,22)23/h13,15-17H,3-12H2,1-2H3,(H,24,26)
InChIKeyXHLJOWOAKIWATC-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.66
Rot. Bonds6

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

N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide (PubChem CID 164604132) has the molecular formula C20H31F3N2O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
PubChem CID164604132
Molecular FormulaC20H31F3N2O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC NameN-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C20H31F3N2O4/c1-13(28-11-19-7-3-16(4-8-19)29-12-19)17(24-14(2)26)18(27)25-9-5-15(6-10-25)20(21,22)23/h13,15-17H,3-12H2,1-2H3,(H,24,26)
InChIKeyXHLJOWOAKIWATC-UHFFFAOYSA-N
XLogP2.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide (CID 164604132) is N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC12CCC(CC1)OC2.
What is the InChIKey of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide?
The InChIKey is XHLJOWOAKIWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O4/c1-13(28-11-19-7-3-16(4-8-19)29-12-19)17(24-14(2)26)18(27)25-9-5-15(6-10-25)20(21,22)23/h13,15-17H,3-12H2,1-2H3,(H,24,26).
What are the key properties of N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide?
N-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 164604132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).