[1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

C22H30F3N5O5 — CID 140535746

About [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

[1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140535746) has the molecular formula C22H30F3N5O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140535746
• Molecular Formula: C22H30F3N5O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.22
• IUPAC Name: [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CCC(OC(=O)C(F)(F)F)C(=O)Nc1ccc(-c2nnc(NCCCN(CC)CC)o2)c(OC)c1
• InChI: InChI=1S/C22H30F3N5O5/c1-5-16(34-20(32)22(23,24)25)18(31)27-14-9-10-15(17(13-14)33-4)19-28-29-21(35-19)26-11-8-12-30(6-2)7-3/h9-10,13,16H,5-8,11-12H2,1-4H3,(H,26,29)(H,27,31)
• InChIKey: CHFSFTXAGQBMFB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (CID 140535746) is [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is CCC(OC(=O)C(F)(F)F)C(=O)Nc1ccc(-c2nnc(NCCCN(CC)CC)o2)c(OC)c1.

What is the InChIKey of [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is CHFSFTXAGQBMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O5/c1-5-16(34-20(32)22(23,24)25)18(31)27-14-9-10-15(17(13-14)33-4)19-28-29-21(35-19)26-11-8-12-30(6-2)7-3/h9-10,13,16H,5-8,11-12H2,1-4H3,(H,26,29)(H,27,31).

What are the key properties of [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?

[1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 501.51 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[3-(diethylamino)propylamino]-1,3,4-oxadiazol-2-yl]-3-methoxyanilino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140535746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).