(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid

C27H24F3N5O5 — CID 127052703

About (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid

(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 127052703) has the molecular formula C27H24F3N5O5 and a molecular weight of 555.51 g/mol. Its IUPAC name is (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 127052703
• Molecular Formula: C27H24F3N5O5
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)no1
• InChI: InChI=1S/C25H23N5O3.C2HF3O2/c26-25(27)30-12-4-7-21(30)24-28-23(29-33-24)19-9-8-18-14-20(11-10-17(18)13-19)32-15-22(31)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,21H,4,7,12,15H2,(H3,26,27);(H,6,7)/t21-;/m0./s1
• InChIKey: AMLMVNGIKMJHAE-BOXHHOBZSA-N
• XLogP: 4.82
• TPSA: 155.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 127052703) is (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)no1.

What is the InChIKey of (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is AMLMVNGIKMJHAE-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H23N5O3.C2HF3O2/c26-25(27)30-12-4-7-21(30)24-28-23(29-33-24)19-9-8-18-14-20(11-10-17(18)13-19)32-15-22(31)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,21H,4,7,12,15H2,(H3,26,27);(H,6,7)/t21-;/m0./s1.

What are the key properties of (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127052703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).