2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C26H30F3N5O — CID 131981269

About 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981269) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 131981269
• Molecular Formula: C26H30F3N5O
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.24
• IUPAC Name: 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CCc3ccc(CCCC)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C26H30F3N5O/c1-2-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)26(27,28)29)23-32-24(35-33-23)22-6-4-15-34(22)25(30)31/h7-10,13-14,16,22H,2-6,11-12,15H2,1H3,(H3,30,31)
• InChIKey: AZOGGQFRGWGENG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 131981269) is 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The canonical SMILES for 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CCc3ccc(CCCC)cc3)c(C(F)(F)F)c2)no1.

What is the InChIKey of 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The InChIKey is AZOGGQFRGWGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-2-3-5-17-7-9-18(10-8-17)11-12-19-13-14-20(16-21(19)26(27,28)29)23-32-24(35-33-23)22-6-4-15-34(22)25(30)31/h7-10,13-14,16,22H,2-6,11-12,15H2,1H3,(H3,30,31).

What are the key properties of 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 485.55 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).