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

C22H23F3N6O5 — CID 87443410

About (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 87443410) has the molecular formula C22H23F3N6O5 and a molecular weight of 508.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
• PubChem CID: 87443410
• Molecular Formula: C22H23F3N6O5
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.17
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
• SMILES: Cc1noc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)n1
• InChI: InChI=1S/C22H23F3N6O5/c1-12-27-20(36-30-12)14(11-18(32)34-21(33)22(23,24)25)10-17-29-16(31-35-17)6-2-5-15-8-7-13-4-3-9-26-19(13)28-15/h7-8,14H,2-6,9-11H2,1H3,(H,26,28)
• InChIKey: WDKOUCDPJUIUQQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 146.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 87443410) is (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is Cc1noc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)n1.

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

The InChIKey is WDKOUCDPJUIUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O5/c1-12-27-20(36-30-12)14(11-18(32)34-21(33)22(23,24)25)10-17-29-16(31-35-17)6-2-5-15-8-7-13-4-3-9-26-19(13)28-15/h7-8,14H,2-6,9-11H2,1H3,(H,26,28).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-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 508.46 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-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 87443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).