N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

C21H27F4N3O6 — CID 22220964

About N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22220964) has the molecular formula C21H27F4N3O6 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22220964
• Molecular Formula: C21H27F4N3O6
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCc1cnoc1-c1ccc(F)cc1)NCCCN(CCO)CCO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26FN3O4.C2HF3O2/c20-17-5-2-15(3-6-17)19-16(14-22-27-19)4-7-18(26)21-8-1-9-23(10-12-24)11-13-25;3-2(4,5)1(6)7/h2-3,5-6,14,24-25H,1,4,7-13H2,(H,21,26);(H,6,7)
• InChIKey: VFRVALUJXYLGKH-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
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-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22220964) is N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NCCCN(CCO)CCO.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VFRVALUJXYLGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4.C2HF3O2/c20-17-5-2-15(3-6-17)19-16(14-22-27-19)4-7-18(26)21-8-1-9-23(10-12-24)11-13-25;3-2(4,5)1(6)7/h2-3,5-6,14,24-25H,1,4,7-13H2,(H,21,26);(H,6,7).

What are the key properties of N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.45 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).