2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C24H33F3N2O5 — CID 155824180

IUPAC2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O3.C2HF3O2/c1-17-5-6-18(2)19(11-17)13-23-15-22(16-23)12-20(7-10-27-22)26-14-21(25)24-8-3-4-9-24;3-2(4,5)1(6)7/h5-6,11,20H,3-4,7-10,12-16H2,1-2H3;(H,6,7)
InChIKeyRXBNPKGIEHXIIB-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.31
Rot. Bonds5

About 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824180) has the molecular formula C24H33F3N2O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155824180
Molecular FormulaC24H33F3N2O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O3.C2HF3O2/c1-17-5-6-18(2)19(11-17)13-23-15-22(16-23)12-20(7-10-27-22)26-14-21(25)24-8-3-4-9-24;3-2(4,5)1(6)7/h5-6,11,20H,3-4,7-10,12-16H2,1-2H3;(H,6,7)
InChIKeyRXBNPKGIEHXIIB-UHFFFAOYSA-N
XLogP3.31
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155824180) is 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RXBNPKGIEHXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.C2HF3O2/c1-17-5-6-18(2)19(11-17)13-23-15-22(16-23)12-20(7-10-27-22)26-14-21(25)24-8-3-4-9-24;3-2(4,5)1(6)7/h5-6,11,20H,3-4,7-10,12-16H2,1-2H3;(H,6,7).
What are the key properties of 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 486.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).