(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

C21H17F3IN3O2 — CID 121069157

About (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 121069157) has the molecular formula C21H17F3IN3O2 and a molecular weight of 527.28 g/mol. Its IUPAC name is (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 121069157
• Molecular Formula: C21H17F3IN3O2
• Molecular Weight: 527.28 g/mol
• Exact Mass: 527.03
• IUPAC Name: (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccccc1I)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1
• InChI: InChI=1S/C21H17F3IN3O2/c22-21(23,24)15-9-7-13(8-10-15)18-26-27-19(30-18)14-4-3-11-28(12-14)20(29)16-5-1-2-6-17(16)25/h1-2,5-10,14H,3-4,11-12H2
• InChIKey: VGDYBNOOMRIMOB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.28
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (CID 121069157) is (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccccc1I)N1CCCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)C1.

What is the InChIKey of (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is VGDYBNOOMRIMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN3O2/c22-21(23,24)15-9-7-13(8-10-15)18-26-27-19(30-18)14-4-3-11-28(12-14)20(29)16-5-1-2-6-17(16)25/h1-2,5-10,14H,3-4,11-12H2.

What are the key properties of (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?

(2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 527.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-iodophenyl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 121069157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).