2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

C24H25F3N4O4S — CID 162005574

About 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 162005574) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162005574
• Molecular Formula: C24H25F3N4O4S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• SMILES: N#Cc1cnc(C(=O)Cc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1.O=CC(F)(F)F
• InChI: InChI=1S/C22H24N4O3S.C2HF3O/c23-13-19-14-25-22(26-19)21(27)12-18-2-1-17(15-3-7-24-8-4-15)11-20(18)16-5-9-30(28,29)10-6-16;3-2(4,5)1-6/h1-2,5,11,14-15,24H,3-4,6-10,12H2,(H,25,26);1H
• InChIKey: YSUCHNXCXIHOMO-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 132.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 162005574) is 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is N#Cc1cnc(C(=O)Cc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1.O=CC(F)(F)F.

What is the InChIKey of 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The InChIKey is YSUCHNXCXIHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.C2HF3O/c23-13-19-14-25-22(26-19)21(27)12-18-2-1-17(15-3-7-24-8-4-15)11-20(18)16-5-9-30(28,29)10-6-16;3-2(4,5)1-6/h1-2,5,11,14-15,24H,3-4,6-10,12H2,(H,25,26);1H.

What are the key properties of 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 522.55 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162005574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).