3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene

C26H30F3N5O2 — CID 154660923

About 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene

3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 154660923) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene
• PubChem CID: 154660923
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene
• SMILES: COCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)N1CCC(c2nc(-c3ccc(/C(C)=C/C)cc3)no2)C1
• InChI: InChI=1S/C17H21N5O.C9H9F3O/c1-3-11(2)12-4-6-13(7-5-12)15-20-16(23-21-15)14-8-9-22(10-14)17(18)19;1-13-6-7-2-4-8(5-3-7)9(10,11)12/h3-7,14H,8-10H2,1-2H3,(H3,18,19);2-5H,6H2,1H3/b11-3+
• InChIKey: JJTQYKVXXFIUMO-KODGKZAJSA-N
• XLogP: 5.69
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene?

The IUPAC name of 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene (CID 154660923) is 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene.

What is the SMILES notation for 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene?

The canonical SMILES for 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene is COCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)N1CCC(c2nc(-c3ccc(/C(C)=C/C)cc3)no2)C1.

What is the InChIKey of 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene?

The InChIKey is JJTQYKVXXFIUMO-KODGKZAJSA-N. The full InChI is InChI=1S/C17H21N5O.C9H9F3O/c1-3-11(2)12-4-6-13(7-5-12)15-20-16(23-21-15)14-8-9-22(10-14)17(18)19;1-13-6-7-2-4-8(5-3-7)9(10,11)12/h3-7,14H,8-10H2,1-2H3,(H3,18,19);2-5H,6H2,1H3/b11-3+;.

What are the key properties of 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene?

3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 501.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(E)-but-2-en-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;1-(methoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154660923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).