9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H27F4N3O4 — CID 155855499

IUPAC9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCCC2(CCN(Cc3cccc(F)c3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)13-17(24)23-9-4-7-19(14-23)8-10-22(18(19)25)12-15-5-3-6-16(20)11-15;3-2(4,5)1(6)7/h3,5-6,11H,4,7-10,12-14H2,1-2H3;(H,6,7)
InChIKeyVZKFTMZCYBIQTK-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.36
Rot. Bonds4

About 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155855499) has the molecular formula C21H27F4N3O4 and a molecular weight of 461.46 g/mol. Its IUPAC name is 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155855499
Molecular FormulaC21H27F4N3O4
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCCC2(CCN(Cc3cccc(F)c3)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)13-17(24)23-9-4-7-19(14-23)8-10-22(18(19)25)12-15-5-3-6-16(20)11-15;3-2(4,5)1(6)7/h3,5-6,11H,4,7-10,12-14H2,1-2H3;(H,6,7)
InChIKeyVZKFTMZCYBIQTK-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155855500
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448
2-[(3-fluorophenyl)methyl]-9-(3-methoxypropanoyl)-2,9-diazaspiro[4.5]decan-1-one
CID 134075130
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56905387
(5R)-2-[(3-fluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451647
(5S)-7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
CID 42154935
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
(5R)-7-[(2S)-butan-2-yl]-2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 124823612
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746719

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155855499) is 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCCC2(CCN(Cc3cccc(F)c3)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VZKFTMZCYBIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)13-17(24)23-9-4-7-19(14-23)8-10-22(18(19)25)12-15-5-3-6-16(20)11-15;3-2(4,5)1(6)7/h3,5-6,11H,4,7-10,12-14H2,1-2H3;(H,6,7).
What are the key properties of 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).