2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

C26H29F3N4O3 — CID 160635411

About 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde

2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 160635411) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160635411
• Molecular Formula: C26H29F3N4O3
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• SMILES: N#Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F
• InChI: InChI=1S/C24H28N4O2.C2HF3O/c25-16-21-17-26-24(27-21)23(29)15-20-7-6-18(8-9-28-10-12-30-13-11-28)14-22(20)19-4-2-1-3-5-19;3-2(4,5)1-6/h4,6-7,14,17H,1-3,5,8-13,15H2,(H,26,27);1H
• InChIKey: RILZBQFSAOUXFN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 99.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
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 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 160635411) is 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is N#Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F.

What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The InChIKey is RILZBQFSAOUXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O/c25-16-21-17-26-24(27-21)23(29)15-20-7-6-18(8-9-28-10-12-30-13-11-28)14-22(20)19-4-2-1-3-5-19;3-2(4,5)1-6/h4,6-7,14,17H,1-3,5,8-13,15H2,(H,26,27);1H.

What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 502.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160635411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).