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

C27H30F3N5O3 — CID 159694812

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

2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 159694812) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159694812
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
• SMILES: N#Cc1cnc(C(=O)Cc2ccc(C3CCN(C(=O)CN)CC3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F
• InChI: InChI=1S/C25H29N5O2.C2HF3O/c26-14-21-16-28-25(29-21)23(31)13-20-7-6-19(12-22(20)18-4-2-1-3-5-18)17-8-10-30(11-9-17)24(32)15-27;3-2(4,5)1-6/h4,6-7,12,16-17H,1-3,5,8-11,13,15,27H2,(H,28,29);1H
• InChIKey: MWWIBVQZSUSBLU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 132.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 159694812) is 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is N#Cc1cnc(C(=O)Cc2ccc(C3CCN(C(=O)CN)CC3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F.

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

The InChIKey is MWWIBVQZSUSBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C2HF3O/c26-14-21-16-28-25(29-21)23(31)13-20-7-6-19(12-22(20)18-4-2-1-3-5-18)17-8-10-30(11-9-17)24(32)15-27;3-2(4,5)1-6/h4,6-7,12,16-17H,1-3,5,8-11,13,15,27H2,(H,28,29);1H.

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

2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 529.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159694812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).