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

C25H29F4N5O5 — CID 68971271

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

N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68971271) has the molecular formula C25H29F4N5O5 and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68971271
• Molecular Formula: C25H29F4N5O5
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3cccc(F)c3)cc2OC)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28FN5O3.C2HF3O2/c1-4-29(5-2)13-7-12-25-23-28-27-22(32-23)19-11-10-18(15-20(19)31-3)26-21(30)16-8-6-9-17(24)14-16;3-2(4,5)1(6)7/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,25,28)(H,26,30);(H,6,7)
• InChIKey: ZUXQDOSQUCHDNT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 68971271) is N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-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]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3cccc(F)c3)cc2OC)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]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZUXQDOSQUCHDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3.C2HF3O2/c1-4-29(5-2)13-7-12-25-23-28-27-22(32-23)19-11-10-18(15-20(19)31-3)26-21(30)16-8-6-9-17(24)14-16;3-2(4,5)1(6)7/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,25,28)(H,26,30);(H,6,7).

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

N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.53 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyphenyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68971271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).