(2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

C32H31F3N4O5 — CID 87448770

About (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 87448770) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
• PubChem CID: 87448770
• Molecular Formula: C32H31F3N4O5
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
• SMILES: O=C(CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc(OCc2ccccc2)cc1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C32H31F3N4O5/c33-32(34,35)31(41)43-29(40)19-24(22-12-15-26(16-13-22)42-20-21-6-2-1-3-7-21)18-28-38-27(39-44-28)10-4-9-25-14-11-23-8-5-17-36-30(23)37-25/h1-3,6-7,11-16,24H,4-5,8-10,17-20H2,(H,36,37)
• InChIKey: PCYBHDMDRJQGCC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 87448770) is (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is O=C(CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc(OCc2ccccc2)cc1)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?

The InChIKey is PCYBHDMDRJQGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c33-32(34,35)31(41)43-29(40)19-24(22-12-15-26(16-13-22)42-20-21-6-2-1-3-7-21)18-28-38-27(39-44-28)10-4-9-25-14-11-23-8-5-17-36-30(23)37-25/h1-3,6-7,11-16,24H,4-5,8-10,17-20H2,(H,36,37).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?

(2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 608.62 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 87448770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).