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

C24H32F3N5O — CID 155353241

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

2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155353241) has the molecular formula C24H32F3N5O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 155353241
• Molecular Formula: C24H32F3N5O
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.26
• IUPAC Name: 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CCCCC3CCCCC3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C24H32F3N5O/c25-24(26,27)19-15-18(13-12-17(19)10-5-4-9-16-7-2-1-3-8-16)21-30-22(33-31-21)20-11-6-14-32(20)23(28)29/h12-13,15-16,20H,1-11,14H2,(H3,28,29)
• InChIKey: HWNPBFQPZZXPII-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155353241) is 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

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

The canonical SMILES for 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CCCCC3CCCCC3)c(C(F)(F)F)c2)no1.

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

The InChIKey is HWNPBFQPZZXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O/c25-24(26,27)19-15-18(13-12-17(19)10-5-4-9-16-7-2-1-3-8-16)21-30-22(33-31-21)20-11-6-14-32(20)23(28)29/h12-13,15-16,20H,1-11,14H2,(H3,28,29).

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

2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 463.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).