[1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C21H26F3N5O6 — CID 140535735

About [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140535735) has the molecular formula C21H26F3N5O6 and a molecular weight of 501.46 g/mol. Its IUPAC name is [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140535735
• Molecular Formula: C21H26F3N5O6
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.18
• IUPAC Name: [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(NC(=O)C(C)OC(=O)C(F)(F)F)ccc1-c1nnc(NCCCN2CCOCC2)o1
• InChI: InChI=1S/C21H26F3N5O6/c1-13(34-19(31)21(22,23)24)17(30)26-14-4-5-15(16(12-14)32-2)18-27-28-20(35-18)25-6-3-7-29-8-10-33-11-9-29/h4-5,12-13H,3,6-11H2,1-2H3,(H,25,28)(H,26,30)
• InChIKey: RIHGGPWSUAJEKH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 128.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 140535735) is [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is COc1cc(NC(=O)C(C)OC(=O)C(F)(F)F)ccc1-c1nnc(NCCCN2CCOCC2)o1.

What is the InChIKey of [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is RIHGGPWSUAJEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O6/c1-13(34-19(31)21(22,23)24)17(30)26-14-4-5-15(16(12-14)32-2)18-27-28-20(35-18)25-6-3-7-29-8-10-33-11-9-29/h4-5,12-13H,3,6-11H2,1-2H3,(H,25,28)(H,26,30).

What are the key properties of [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 501.46 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-methoxy-4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).