N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide

C25H30F2N4O3 — CID 155349842

About N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide

N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide (PubChem CID 155349842) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide.

Molecular Properties

• Compound Name: N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide
• PubChem CID: 155349842
• Molecular Formula: C25H30F2N4O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide
• SMILES: C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NCCCC)c(OC(F)F)c2)[nH]1)C(C)(C)C#N
• InChI: InChI=1S/C25H30F2N4O3/c1-6-8-10-29-23(32)22-19(33-5)11-16(12-20(22)34-24(26)27)18-14-30-21(31-18)13-17(9-7-2)25(3,4)15-28/h7,9,11-14,24H,6,8,10H2,1-5H3,(H,29,32)(H,30,31)/b9-7-,17-13+
• InChIKey: BKTWACRCQIIXDF-ZTGLLUTGSA-N
• XLogP: 5.73
• TPSA: 100.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide?

The IUPAC name of N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide (CID 155349842) is N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide.

What is the SMILES notation for N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide?

The canonical SMILES for N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide is C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NCCCC)c(OC(F)F)c2)[nH]1)C(C)(C)C#N.

What is the InChIKey of N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide?

The InChIKey is BKTWACRCQIIXDF-ZTGLLUTGSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-6-8-10-29-23(32)22-19(33-5)11-16(12-20(22)34-24(26)27)18-14-30-21(31-18)13-17(9-7-2)25(3,4)15-28/h7,9,11-14,24H,6,8,10H2,1-5H3,(H,29,32)(H,30,31)/b9-7-,17-13+.

What are the key properties of N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide?

N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide has a molecular weight of 472.54 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide is sourced from PubChem (CID 155349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).