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

C23H31F3N2O5 — CID 155826351

IUPAC2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CC(=O)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-2-3-5-19(17)12-20(24)23-15-21(16-23)7-6-18(14-26-21)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-5,18H,6-16H2,1H3;(H,6,7)
InChIKeyAAKBXORQGGVQHI-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.51
Rot. Bonds4

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

2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826351) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155826351
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CC(=O)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-2-3-5-19(17)12-20(24)23-15-21(16-23)7-6-18(14-26-21)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-5,18H,6-16H2,1H3;(H,6,7)
InChIKeyAAKBXORQGGVQHI-UHFFFAOYSA-N
XLogP2.51
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706
1-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(2-fluorophenyl)ethanone
CID 131648399
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
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 131693794
(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846902
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-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-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155826351) is 2-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1ccccc1CC(=O)N1CC2(CCC(CN3CCOCC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AAKBXORQGGVQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-2-3-5-19(17)12-20(24)23-15-21(16-23)7-6-18(14-26-21)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-5,18H,6-16H2,1H3;(H,6,7).
What are the key properties of 2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(2-methylphenyl)-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 472.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-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 155826351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).