N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide

C24H23F3N6O3 — CID 20819493

About N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 20819493) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
• PubChem CID: 20819493
• Molecular Formula: C24H23F3N6O3
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
• SMILES: O=C(CCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)NCCCNc1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C24H23F3N6O3/c25-24(26,27)16-11-9-15(10-12-16)21-30-20(36-33-21)8-3-7-19(34)28-13-4-14-29-22-17-5-1-2-6-18(17)23(35)32-31-22/h1-2,5-6,9-12H,3-4,7-8,13-14H2,(H,28,34)(H,29,31)(H,32,35)
• InChIKey: PBKAWDPFAVCZRC-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide?

The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide (CID 20819493) is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide.

What is the SMILES notation for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide?

The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide is O=C(CCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)NCCCNc1n[nH]c(=O)c2ccccc12.

What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide?

The InChIKey is PBKAWDPFAVCZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c25-24(26,27)16-11-9-15(10-12-16)21-30-20(36-33-21)8-3-7-19(34)28-13-4-14-29-22-17-5-1-2-6-18(17)23(35)32-31-22/h1-2,5-6,9-12H,3-4,7-8,13-14H2,(H,28,34)(H,29,31)(H,32,35).

What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide?

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 500.48 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 20819493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).