N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

C28H33F3N6O3 — CID 158577028

About N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158577028) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158577028
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C26H32N6O2.C2HF3O/c1-26(2,28)25(34)32-12-10-17(11-13-32)19-8-9-22(21(14-19)18-6-4-3-5-7-18)31-24(33)23-29-16-20(15-27)30-23;3-2(4,5)1-6/h6,8-9,14,16-17H,3-5,7,10-13,28H2,1-2H3,(H,29,30)(H,31,33);1H
• InChIKey: HSUCMMDECGLOCZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 144.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158577028) is N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=CC(F)(F)F.

What is the InChIKey of N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is HSUCMMDECGLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.C2HF3O/c1-26(2,28)25(34)32-12-10-17(11-13-32)19-8-9-22(21(14-19)18-6-4-3-5-7-18)31-24(33)23-29-16-20(15-27)30-23;3-2(4,5)1-6/h6,8-9,14,16-17H,3-5,7,10-13,28H2,1-2H3,(H,29,30)(H,31,33);1H.

What are the key properties of N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 558.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158577028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).