4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione

C35H30F2N6O4 — CID 71761536

About 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione (PubChem CID 71761536) has the molecular formula C35H30F2N6O4 and a molecular weight of 636.66 g/mol. Its IUPAC name is 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione.

Molecular Properties

• Compound Name: 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione
• PubChem CID: 71761536
• Molecular Formula: C35H30F2N6O4
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione
• SMILES: O=C(CC(=O)c1cc(Cc2ccc(F)cc2)cn(Cc2ccccc2F)c1=O)C(=O)N1CCN(c2ccc(-n3cncn3)cc2)CC1
• InChI: InChI=1S/C35H30F2N6O4/c36-27-7-5-24(6-8-27)17-25-18-30(34(46)42(20-25)21-26-3-1-2-4-31(26)37)32(44)19-33(45)35(47)41-15-13-40(14-16-41)28-9-11-29(12-10-28)43-23-38-22-39-43/h1-12,18,20,22-23H,13-17,19,21H2
• InChIKey: WEWMWGJBGSVYIE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 110.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione?

The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione (CID 71761536) is 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione.

What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione?

The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione is O=C(CC(=O)c1cc(Cc2ccc(F)cc2)cn(Cc2ccccc2F)c1=O)C(=O)N1CCN(c2ccc(-n3cncn3)cc2)CC1.

What is the InChIKey of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione?

The InChIKey is WEWMWGJBGSVYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O4/c36-27-7-5-24(6-8-27)17-25-18-30(34(46)42(20-25)21-26-3-1-2-4-31(26)37)32(44)19-33(45)35(47)41-15-13-40(14-16-41)28-9-11-29(12-10-28)43-23-38-22-39-43/h1-12,18,20,22-23H,13-17,19,21H2.

What are the key properties of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione?

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione has a molecular weight of 636.66 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione is sourced from PubChem (CID 71761536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).