2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C21H27F4N3O4 — CID 118744018

IUPAC2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C(=O)CCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)18(25)14-23-17(24)7-8-19(23)9-11-22(12-10-19)13-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3;(H,6,7)
InChIKeyHMAREEZMIOIBPS-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.50
Rot. Bonds4

About 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744018) has the molecular formula C21H27F4N3O4 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744018
Molecular FormulaC21H27F4N3O4
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C(=O)CCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)18(25)14-23-17(24)7-8-19(23)9-11-22(12-10-19)13-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3;(H,6,7)
InChIKeyHMAREEZMIOIBPS-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118744018) is 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1C(=O)CCC12CCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HMAREEZMIOIBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2.C2HF3O2/c1-21(2)18(25)14-23-17(24)7-8-19(23)9-11-22(12-10-19)13-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3;(H,6,7).
What are the key properties of 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).