N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 155836973

IUPACN-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-15-4-5-16(2)17(10-15)11-22-13-20(14-22)18(7-9-25-20)6-8-21-19(23)12-24-3;3-2(4,5)1(6)7/h4-5,10,18H,6-9,11-14H2,1-3H3,(H,21,23);(H,6,7)
InChIKeyYEJXCRKEMOFBDG-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.68
Rot. Bonds7

About N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155836973) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155836973
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC NameN-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-15-4-5-16(2)17(10-15)11-22-13-20(14-22)18(7-9-25-20)6-8-21-19(23)12-24-3;3-2(4,5)1(6)7/h4-5,10,18H,6-9,11-14H2,1-3H3,(H,21,23);(H,6,7)
InChIKeyYEJXCRKEMOFBDG-UHFFFAOYSA-N
XLogP2.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155836973) is N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)NCCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEJXCRKEMOFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-15-4-5-16(2)17(10-15)11-22-13-20(14-22)18(7-9-25-20)6-8-21-19(23)12-24-3;3-2(4,5)1(6)7/h4-5,10,18H,6-9,11-14H2,1-3H3,(H,21,23);(H,6,7).
What are the key properties of N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).