4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

C25H27F3N4O5 — CID 10279629

About 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10279629) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10279629
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CCC(c1ccccc1)c1nc(CCCc2ccc3c(n2)NCCC3)no1
• InChI: InChI=1S/C23H26N4O3.C2HF3O2/c28-21(29)14-13-19(16-6-2-1-3-7-16)23-26-20(27-30-23)10-4-9-18-12-11-17-8-5-15-24-22(17)25-18;3-2(4,5)1(6)7/h1-3,6-7,11-12,19H,4-5,8-10,13-15H2,(H,24,25)(H,28,29);(H,6,7)
• InChIKey: VAGKYWWWUGDUCS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10279629) is 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCC(c1ccccc1)c1nc(CCCc2ccc3c(n2)NCCC3)no1.

What is the InChIKey of 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VAGKYWWWUGDUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C2HF3O2/c28-21(29)14-13-19(16-6-2-1-3-7-16)23-26-20(27-30-23)10-4-9-18-12-11-17-8-5-15-24-22(17)25-18;3-2(4,5)1(6)7/h1-3,6-7,11-12,19H,4-5,8-10,13-15H2,(H,24,25)(H,28,29);(H,6,7).

What are the key properties of 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?

4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10279629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).