2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid

C22H28F4N2O4 — CID 155848928

IUPAC2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1CCC2(CC1)CC(N1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-17-3-1-2-16(12-17)13-19(24)23-6-4-20(5-7-23)14-18(15-20)22-8-10-25-11-9-22;3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;(H,6,7)
InChIKeyQBASFFWJHMRUIH-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.10
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848928) has the molecular formula C22H28F4N2O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155848928
Molecular FormulaC22H28F4N2O4
Molecular Weight460.47 g/mol
Exact Mass460.20
IUPAC Name2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1CCC2(CC1)CC(N1CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-17-3-1-2-16(12-17)13-19(24)23-6-4-20(5-7-23)14-18(15-20)22-8-10-25-11-9-22;3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;(H,6,7)
InChIKeyQBASFFWJHMRUIH-UHFFFAOYSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
(2S,4R)-1-[2-(3-fluorophenyl)acetyl]-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 97391145
2-(3-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203850
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905
2-(3-fluorophenyl)-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethanone
CID 91777042
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 155996536

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155848928) is 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(F)c1)N1CCC2(CC1)CC(N1CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QBASFFWJHMRUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2.C2HF3O2/c21-17-3-1-2-16(12-17)13-19(24)23-6-4-20(5-7-23)14-18(15-20)22-8-10-25-11-9-22;3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;(H,6,7).
What are the key properties of 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).