[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 155838622

IUPAC[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-13-14-25-19-10-12-22(20(23)17-9-5-6-11-21-17)18(19)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyFLZOXHQIWWLYGV-GRTNUQQKSA-N
MW454.45 g/mol
LogP3.20
Rot. Bonds7

About [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838622) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155838622
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-24-13-14-25-19-10-12-22(20(23)17-9-5-6-11-21-17)18(19)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyFLZOXHQIWWLYGV-GRTNUQQKSA-N
XLogP3.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;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

Related Compounds

[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673279
[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847252
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526
4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832079
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 131697074
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155838622) is [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is COCCO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FLZOXHQIWWLYGV-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-24-13-14-25-19-10-12-22(20(23)17-9-5-6-11-21-17)18(19)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,11,18-19H,10,12-15H2,1H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).