4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid

C15H20F6N2O5 — CID 155254653

IUPAC4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3.C2HF3O2/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12;3-2(4,5)1(6)7/h8-9H,1-7,17H2,(H,18,19);(H,6,7)
InChIKeyXUGUENDQNIDJOL-UHFFFAOYSA-N
MW422.32 g/mol
LogP1.84
Rot. Bonds3

About 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid

4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155254653) has the molecular formula C15H20F6N2O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155254653
Molecular FormulaC15H20F6N2O5
Molecular Weight422.32 g/mol
Exact Mass422.13
IUPAC Name4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3.C2HF3O2/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12;3-2(4,5)1(6)7/h8-9H,1-7,17H2,(H,18,19);(H,6,7)
InChIKeyXUGUENDQNIDJOL-UHFFFAOYSA-N
XLogP1.84
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 155254654
[1-[[3-(Trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 155254765
tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 155634506

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155254653) is 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid is NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XUGUENDQNIDJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3.C2HF3O2/c14-13(15,16)21-9-5-8(6-9)18-10(19)12-3-1-11(17,2-4-12)7-20-12;3-2(4,5)1(6)7/h8-9H,1-7,17H2,(H,18,19);(H,6,7).
What are the key properties of 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid?
4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155254653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).