4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide

C25H22F6N6O3 — CID 163541595

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide (PubChem CID 163541595) has the molecular formula C25H22F6N6O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide
• PubChem CID: 163541595
• Molecular Formula: C25H22F6N6O3
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide
• SMILES: O=C(CCCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)NCCCNC1=C2CC=CC=C2C(=O)N=N1
• InChI: InChI=1S/C25H22F6N6O3/c26-24(27,28)15-11-14(12-16(13-15)25(29,30)31)21-34-20(40-37-21)8-3-7-19(38)32-9-4-10-33-22-17-5-1-2-6-18(17)23(39)36-35-22/h1-2,6,11-13,33H,3-5,7-10H2,(H,32,38)
• InChIKey: FBNWNQZLTJWNQD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 121.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	5.28
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 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide?

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide (CID 163541595) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide.

What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide?

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide is O=C(CCCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)NCCCNC1=C2CC=CC=C2C(=O)N=N1.

What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide?

The InChIKey is FBNWNQZLTJWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O3/c26-24(27,28)15-11-14(12-16(13-15)25(29,30)31)21-34-20(40-37-21)8-3-7-19(38)32-9-4-10-33-22-17-5-1-2-6-18(17)23(39)36-35-22/h1-2,6,11-13,33H,3-5,7-10H2,(H,32,38).

What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide?

4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide has a molecular weight of 568.48 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-8H-phthalazin-1-yl)amino]propyl]butanamide is sourced from PubChem (CID 163541595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).