1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

C21H28F4N2O4 — CID 155865264

IUPAC1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-21(2)17-6-11-24-19(14-17)7-9-22(10-8-19)18(23)13-15-4-3-5-16(20)12-15;3-2(4,5)1(6)7/h3-5,12,17H,6-11,13-14H2,1-2H3;(H,6,7)
InChIKeySSIFRAJNPVMEHO-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865264) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865264
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Name1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-21(2)17-6-11-24-19(14-17)7-9-22(10-8-19)18(23)13-15-4-3-5-16(20)12-15;3-2(4,5)1(6)7/h3-5,12,17H,6-11,13-14H2,1-2H3;(H,6,7)
InChIKeySSIFRAJNPVMEHO-UHFFFAOYSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 164636277
2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848928
2-(3-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203850
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
N-cyclopropyl-N-[9-[2-(3-methylphenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 91919914
(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
CID 155847661
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905
4-(dimethylamino)-N-phenyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919087
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 131691645
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155865264) is 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is CN(C)C1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SSIFRAJNPVMEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C2HF3O2/c1-21(2)17-6-11-24-19(14-17)7-9-22(10-8-19)18(23)13-15-4-3-5-16(20)12-15;3-2(4,5)1(6)7/h3-5,12,17H,6-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 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 1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).