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

C24H23F3N6O3 — CID 91548276

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

N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 91548276) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
• PubChem CID: 91548276
• Molecular Formula: C24H23F3N6O3
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
• SMILES: O=C(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1
• InChI: InChI=1S/C24H23F3N6O3/c25-24(26,27)16-7-3-6-15(14-16)21-30-20(36-33-21)11-4-10-19(34)28-12-5-13-29-22-17-8-1-2-9-18(17)23(35)32-31-22/h1-3,6-9,14,18,29H,4-5,10-13H2,(H,28,34)
• InChIKey: CGVJANHDPCFQQX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 121.84 Ų
• H-Bond Donors: 2
• 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	4.12
H-Bond Donors ≤ 5	2
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-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide?

The IUPAC name of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide (CID 91548276) is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide.

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

The canonical SMILES for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide is O=C(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1.

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

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

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

N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 500.48 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 91548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).