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

C27H34F2N4O4 — CID 155349704

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

4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide (PubChem CID 155349704) has the molecular formula C27H34F2N4O4 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide
• PubChem CID: 155349704
• Molecular Formula: C27H34F2N4O4
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide
• SMILES: C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NCCC(O)CCC)c(OC(F)F)c2)[nH]1)C(C)(C)C#N
• InChI: InChI=1S/C27H34F2N4O4/c1-6-8-18(27(3,4)16-30)14-23-32-15-20(33-23)17-12-21(36-5)24(22(13-17)37-26(28)29)25(35)31-11-10-19(34)9-7-2/h6,8,12-15,19,26,34H,7,9-11H2,1-5H3,(H,31,35)(H,32,33)/b8-6-,18-14+
• InChIKey: HNRXJZRGOXNSPG-IWZBDYHHSA-N
• XLogP: 5.48
• TPSA: 120.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide (CID 155349704) is 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide.

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

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

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

The InChIKey is HNRXJZRGOXNSPG-IWZBDYHHSA-N. The full InChI is InChI=1S/C27H34F2N4O4/c1-6-8-18(27(3,4)16-30)14-23-32-15-20(33-23)17-12-21(36-5)24(22(13-17)37-26(28)29)25(35)31-11-10-19(34)9-7-2/h6,8,12-15,19,26,34H,7,9-11H2,1-5H3,(H,31,35)(H,32,33)/b8-6-,18-14+.

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

4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide has a molecular weight of 516.59 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide is sourced from PubChem (CID 155349704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).