[1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone

C40H50F2N4O6 — CID 59976451

About [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone

[1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone (PubChem CID 59976451) has the molecular formula C40H50F2N4O6 and a molecular weight of 720.86 g/mol. Its IUPAC name is [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone
• PubChem CID: 59976451
• Molecular Formula: C40H50F2N4O6
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.37
• IUPAC Name: [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone
• SMILES: C/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(F)c(F)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1CCOCC
• InChI: InChI=1S/C40H50F2N4O6/c1-6-8-9-10-31-26-43-38(46(31)21-22-52-7-2)36(47)28-13-17-44(18-14-28)19-15-40(30-11-12-32(41)33(42)25-30)16-20-45(27-40)39(48)29-23-34(49-3)37(51-5)35(24-29)50-4/h6,8-12,23-26,28H,7,13-22,27H2,1-5H3/b8-6-,10-9-
• InChIKey: POEFMVHUJWCWJU-VAOAJWRNSA-N
• XLogP: 6.58
• TPSA: 95.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The IUPAC name of [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone (CID 59976451) is [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone.

What is the SMILES notation for [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The canonical SMILES for [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone is C/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(F)c(F)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1CCOCC.

What is the InChIKey of [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone?

The InChIKey is POEFMVHUJWCWJU-VAOAJWRNSA-N. The full InChI is InChI=1S/C40H50F2N4O6/c1-6-8-9-10-31-26-43-38(46(31)21-22-52-7-2)36(47)28-13-17-44(18-14-28)19-15-40(30-11-12-32(41)33(42)25-30)16-20-45(27-40)39(48)29-23-34(49-3)37(51-5)35(24-29)50-4/h6,8-12,23-26,28H,7,13-22,27H2,1-5H3/b8-6-,10-9-.

What are the key properties of [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone?

[1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone has a molecular weight of 720.86 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone is sourced from PubChem (CID 59976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).