2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid

C17H25ClF4N4O3 — CID 166427750

About 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid

2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 166427750) has the molecular formula C17H25ClF4N4O3 and a molecular weight of 444.86 g/mol. Its IUPAC name is 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166427750
• Molecular Formula: C17H25ClF4N4O3
• Molecular Weight: 444.86 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCCC(CN(C)C(=O)C(F)Cl)C1c1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24ClFN4O.C2HF3O2/c1-4-21-7-5-6-11(9-19(2)15(22)14(16)17)13(21)12-8-18-20(3)10-12;3-2(4,5)1(6)7/h8,10-11,13-14H,4-7,9H2,1-3H3;(H,6,7)
• InChIKey: MIHIAHULKWMAOI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.86
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 166427750) is 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid is CCN1CCCC(CN(C)C(=O)C(F)Cl)C1c1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is MIHIAHULKWMAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFN4O.C2HF3O2/c1-4-21-7-5-6-11(9-19(2)15(22)14(16)17)13(21)12-8-18-20(3)10-12;3-2(4,5)1(6)7/h8,10-11,13-14H,4-7,9H2,1-3H3;(H,6,7).

What are the key properties of 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid?

2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.86 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166427750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).