5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H40F3N5O4Si — CID 160858228

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160858228) has the molecular formula C30H40F3N5O4Si and a molecular weight of 619.76 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 160858228
• Molecular Formula: C30H40F3N5O4Si
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.28
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C[Si](C)(C)CCOCn1c(C#N)cnc1C(=O)Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H39N5O2Si.C2HF3O2/c1-36(2,3)16-15-35-20-33-24(18-29)19-31-27(33)28(34)32-26-10-9-23(21-11-13-30-14-12-21)17-25(26)22-7-5-4-6-8-22;3-2(4,5)1(6)7/h7,9-10,17,19,21,30H,4-6,8,11-16,20H2,1-3H3,(H,32,34);(H,6,7)
• InChIKey: SKDKAJARVFWYLI-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 129.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 160858228) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is C[Si](C)(C)CCOCn1c(C#N)cnc1C(=O)Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SKDKAJARVFWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2Si.C2HF3O2/c1-36(2,3)16-15-35-20-33-24(18-29)19-31-27(33)28(34)32-26-10-9-23(21-11-13-30-14-12-21)17-25(26)22-7-5-4-6-8-22;3-2(4,5)1(6)7/h7,9-10,17,19,21,30H,4-6,8,11-16,20H2,1-3H3,(H,32,34);(H,6,7).

What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.76 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).