2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C22H28F4N2O5 — CID 155852672

IUPAC2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-16(2-4-18)11-19(24)23-14-20(15-23)6-5-17(13-26-20)12-22-7-9-25-10-8-22;3-2(4,5)1(6)7/h1-4,17H,5-15H2;(H,6,7)
InChIKeyMPDOAFXIKJSNFB-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.34
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852672) has the molecular formula C22H28F4N2O5 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155852672
Molecular FormulaC22H28F4N2O5
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-16(2-4-18)11-19(24)23-14-20(15-23)6-5-17(13-26-20)12-22-7-9-25-10-8-22;3-2(4,5)1(6)7/h1-4,17H,5-15H2;(H,6,7)
InChIKeyMPDOAFXIKJSNFB-UHFFFAOYSA-N
XLogP2.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826351
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
(4-chlorophenyl)-[(7S)-7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124800891
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
1-[(7R)-7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(4-methylphenyl)ethanone
CID 124816450
2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155862593
2-(4-fluorophenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124792285
N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
2-(4-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 110365721
3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 131693794
2-(furan-2-yl)-1-[(5R,7R)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832912
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155852672) is 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(F)cc1)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPDOAFXIKJSNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3.C2HF3O2/c21-18-3-1-16(2-4-18)11-19(24)23-14-20(15-23)6-5-17(13-26-20)12-22-7-9-25-10-8-22;3-2(4,5)1(6)7/h1-4,17H,5-15H2;(H,6,7).
What are the key properties of 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).