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

C32H28F3N5O4 — CID 127049301

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

(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 127049301) has the molecular formula C32H28F3N5O4 and a molecular weight of 603.60 g/mol. Its IUPAC name is (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 127049301
• Molecular Formula: C32H28F3N5O4
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.21
• IUPAC Name: (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-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(OCc4ccc(-c5ccccc5)cc4)ccc3c2)no1
• InChI: InChI=1S/C30H27N5O2.C2HF3O2/c31-30(32)35-16-4-7-27(35)29-33-28(34-37-29)25-13-12-24-18-26(15-14-23(24)17-25)36-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,31,32);(H,6,7)/t27-;/m0./s1
• InChIKey: YTCAEGUFLIAMHX-YCBFMBTMSA-N
• XLogP: 6.80
• TPSA: 138.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 127049301) is (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-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-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-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(OCc4ccc(-c5ccccc5)cc4)ccc3c2)no1.

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

The InChIKey is YTCAEGUFLIAMHX-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H27N5O2.C2HF3O2/c31-30(32)35-16-4-7-27(35)29-33-28(34-37-29)25-13-12-24-18-26(15-14-23(24)17-25)36-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21;3-2(4,5)1(6)7/h1-3,5-6,8-15,17-18,27H,4,7,16,19H2,(H3,31,32);(H,6,7)/t27-;/m0./s1.

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

(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.60 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).