N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene

C30H32F2N4O2 — CID 154682993

About N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene

N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene (PubChem CID 154682993) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene.

Molecular Properties

• Compound Name: N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
• PubChem CID: 154682993
• Molecular Formula: C30H32F2N4O2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
• SMILES: C=C.C=C(F)CCC(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2ccc(F)c(C#N)c2)c1
• InChI: InChI=1S/C28H28F2N4O2.C2H4/c1-19(29)9-14-27(35)34(15-4-2-3-8-26-32-28(33-36-26)20-10-11-20)24-7-5-6-21(17-24)22-12-13-25(30)23(16-22)18-31;1-2/h5-7,12-13,16-17,20H,1-4,8-11,14-15H2;1-2H2
• InChIKey: BTAMZDPVTMBBCD-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 83.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene?

The IUPAC name of N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene (CID 154682993) is N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene.

What is the SMILES notation for N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene?

The canonical SMILES for N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene is C=C.C=C(F)CCC(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2ccc(F)c(C#N)c2)c1.

What is the InChIKey of N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene?

The InChIKey is BTAMZDPVTMBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2.C2H4/c1-19(29)9-14-27(35)34(15-4-2-3-8-26-32-28(33-36-26)20-10-11-20)24-7-5-6-21(17-24)22-12-13-25(30)23(16-22)18-31;1-2/h5-7,12-13,16-17,20H,1-4,8-11,14-15H2;1-2H2.

What are the key properties of N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene?

N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene has a molecular weight of 518.61 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene is sourced from PubChem (CID 154682993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).