2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155827666

IUPAC2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CCC[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)12-23-16-6-4-5-14-10-21(11-15(14)16)9-13-7-18-20(3)8-13;3-2(4,5)1(6)7/h7-8,14-16H,4-6,9-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyWCHZDXCOIJISOS-FUQNERGOSA-N
MW434.46 g/mol
LogP1.76
Rot. Bonds5

About 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155827666) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155827666
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CCC[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)12-23-16-6-4-5-14-10-21(11-15(14)16)9-13-7-18-20(3)8-13;3-2(4,5)1(6)7/h7-8,14-16H,4-6,9-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyWCHZDXCOIJISOS-FUQNERGOSA-N
XLogP1.76
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-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-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155827666) is 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CO[C@@H]1CCC[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WCHZDXCOIJISOS-FUQNERGOSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)12-23-16-6-4-5-14-10-21(11-15(14)16)9-13-7-18-20(3)8-13;3-2(4,5)1(6)7/h7-8,14-16H,4-6,9-12H2,1-3H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).