2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H27F4N3O4 — CID 118742450

IUPAC2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)12-13-23-11-8-19(18(23)25)6-9-22(10-7-19)17(24)15-4-3-5-16(20)14-15;3-2(4,5)1(6)7/h3-5,14H,6-13H2,1-2H3;(H,6,7)
InChIKeyRENKADAUISLUBP-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.48
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742450) has the molecular formula C21H27F4N3O4 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742450
Molecular FormulaC21H27F4N3O4
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)12-13-23-11-8-19(18(23)25)6-9-22(10-7-19)17(24)15-4-3-5-16(20)14-15;3-2(4,5)1(6)7/h3-5,14H,6-13H2,1-2H3;(H,6,7)
InChIKeyRENKADAUISLUBP-UHFFFAOYSA-N
XLogP2.48
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(3,4-Difluorobenzoyl)-4-methylpiperazine
CID 550711
1-(3-Fluorobenzoyl)-4-(3-methylbutanoyl)piperazine
CID 704283
8-Benzoyl-2-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 168282338
8-Benzoyl-2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 168288159
(3-Fluoro-phenyl)-[4-(2-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 646569
(4-Cyclohexyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 2878137
(4-Cyclohexyl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 2881387
(3-Fluoro-phenyl)-[4-(3-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 9549499
(2-Fluoro-phenyl)-[4-(4-methyl-cyclohexyl)-piperazin-1-yl]-methanone
CID 17366128
1-[4-(4-Fluorobenzoyl)piperazin-1-yl]-3-methylbutan-1-one
CID 776697
US10858373, Example 8
CID 135238387
1-(2,4-Difluorobenzoyl)piperidine-4-carboxylic acid
CID 2813192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742450) is 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CN(C)CCN1CCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RENKADAUISLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)12-13-23-11-8-19(18(23)25)6-9-22(10-7-19)17(24)15-4-3-5-16(20)14-15;3-2(4,5)1(6)7/h3-5,14H,6-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).