N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

C24H27F4N5O4 — CID 68972660

About N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68972660) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68972660
• Molecular Formula: C24H27F4N5O4
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3cccc(F)c3)cc2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26FN5O2.C2HF3O2/c1-3-28(4-2)14-6-13-24-22-27-26-21(30-22)16-9-11-19(12-10-16)25-20(29)17-7-5-8-18(23)15-17;3-2(4,5)1(6)7/h5,7-12,15H,3-4,6,13-14H2,1-2H3,(H,24,27)(H,25,29);(H,6,7)
• InChIKey: ZPHYALWQHARDHH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	4.91
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-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 68972660) is N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3cccc(F)c3)cc2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZPHYALWQHARDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2.C2HF3O2/c1-3-28(4-2)14-6-13-24-22-27-26-21(30-22)16-9-11-19(12-10-16)25-20(29)17-7-5-8-18(23)15-17;3-2(4,5)1(6)7/h5,7-12,15H,3-4,6,13-14H2,1-2H3,(H,24,27)(H,25,29);(H,6,7).

What are the key properties of N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.50 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68972660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).