2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H29F3N4O5 — CID 155826804

About 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155826804) has the molecular formula C18H29F3N4O5 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155826804
• Molecular Formula: C18H29F3N4O5
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: COCCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H28N4O3.C2HF3O2/c1-18(2)16(21)12-20-6-5-15(23-8-7-22-4)14(20)9-13-10-17-19(3)11-13;3-2(4,5)1(6)7/h10-11,14-15H,5-9,12H2,1-4H3;(H,6,7)/t14-,15-;/m0./s1
• InChIKey: HCMVQXUNFNSQCI-YYLIZZNMSA-N
• XLogP: 0.79
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155826804) is 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is HCMVQXUNFNSQCI-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H28N4O3.C2HF3O2/c1-18(2)16(21)12-20-6-5-15(23-8-7-22-4)14(20)9-13-10-17-19(3)11-13;3-2(4,5)1(6)7/h10-11,14-15H,5-9,12H2,1-4H3;(H,6,7)/t14-,15-;/m0./s1.

What are the key properties of 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).