4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C27H33F2N5O4 — CID 155349843

About 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide

4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 155349843) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 155349843
• Molecular Formula: C27H33F2N5O4
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NCCN3CCOCC3)c(OC(F)F)c2)[nH]1)C(C)(C)C#N
• InChI: InChI=1S/C27H33F2N5O4/c1-5-6-19(27(2,3)17-30)15-23-32-16-20(33-23)18-13-21(36-4)24(22(14-18)38-26(28)29)25(35)31-7-8-34-9-11-37-12-10-34/h5-6,13-16,26H,7-12H2,1-4H3,(H,31,35)(H,32,33)/b6-5-,19-15+
• InChIKey: VAKWPBFEKUISRE-KVCQOOTMSA-N
• XLogP: 4.26
• TPSA: 112.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 155349843) is 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide is C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NCCN3CCOCC3)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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is VAKWPBFEKUISRE-KVCQOOTMSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-5-6-19(27(2,3)17-30)15-23-32-16-20(33-23)18-13-21(36-4)24(22(14-18)38-26(28)29)25(35)31-7-8-34-9-11-37-12-10-34/h5-6,13-16,26H,7-12H2,1-4H3,(H,31,35)(H,32,33)/b6-5-,19-15+.

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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 529.59 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 155349843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).