(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione

C36H30F3N5O4 — CID 118727331

About (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione

(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione (PubChem CID 118727331) has the molecular formula C36H30F3N5O4 and a molecular weight of 653.66 g/mol. Its IUPAC name is (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione.

Molecular Properties

• Compound Name: (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione
• PubChem CID: 118727331
• Molecular Formula: C36H30F3N5O4
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.22
• IUPAC Name: (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione
• SMILES: O=C(/C=C(\O)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1
• InChI: InChI=1S/C36H30F3N5O4/c37-27-16-24(17-28(38)19-27)15-25-18-31(35(47)44(21-25)22-26-3-1-2-4-32(26)39)33(45)20-34(46)36(48)42-13-11-41(12-14-42)29-5-7-30(8-6-29)43-10-9-40-23-43/h1-10,16-21,23,45H,11-15,22H2/b33-20-
• InChIKey: UUNWOCDESWFYFI-UCMJSZAQSA-N
• XLogP: 4.91
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione?

The IUPAC name of (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione (CID 118727331) is (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione.

What is the SMILES notation for (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione?

The canonical SMILES for (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione is O=C(/C=C(\O)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1.

What is the InChIKey of (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione?

The InChIKey is UUNWOCDESWFYFI-UCMJSZAQSA-N. The full InChI is InChI=1S/C36H30F3N5O4/c37-27-16-24(17-28(38)19-27)15-25-18-31(35(47)44(21-25)22-26-3-1-2-4-32(26)39)33(45)20-34(46)36(48)42-13-11-41(12-14-42)29-5-7-30(8-6-29)43-10-9-40-23-43/h1-10,16-21,23,45H,11-15,22H2/b33-20-.

What are the key properties of (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione?

(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione has a molecular weight of 653.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione is sourced from PubChem (CID 118727331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).