1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C23H25F4N3O3S — CID 74020393

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 74020393) has the molecular formula C23H25F4N3O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 74020393
• Molecular Formula: C23H25F4N3O3S
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.16
• IUPAC Name: 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24FN3OS.C2HF3O2/c1-24-11-9-23-19(24)12-15-13-25(10-8-18(15)27)20(21(26)14-6-7-14)16-4-2-3-5-17(16)22;3-2(4,5)1(6)7/h2-5,9,11-12,14,18,20,27H,6-8,10,13H2,1H3;(H,6,7)
• InChIKey: JHPRFKKVUVRMTL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 74020393) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is JHPRFKKVUVRMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS.C2HF3O2/c1-24-11-9-23-19(24)12-15-13-25(10-8-18(15)27)20(21(26)14-6-7-14)16-4-2-3-5-17(16)22;3-2(4,5)1(6)7/h2-5,9,11-12,14,18,20,27H,6-8,10,13H2,1H3;(H,6,7).

What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74020393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).