2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol

C26H26F3N3O3 — CID 147700476

About 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol

2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol (PubChem CID 147700476) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol.

Molecular Properties

• Compound Name: 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol
• PubChem CID: 147700476
• Molecular Formula: C26H26F3N3O3
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.19
• IUPAC Name: 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol
• SMILES: CC1(OC(c2cccc(-c3cc(N4CCCC4C#CO)c4nonc4c3)c2)C(F)(F)F)CCCC1
• InChI: InChI=1S/C26H26F3N3O3/c1-25(10-2-3-11-25)34-24(26(27,28)29)18-7-4-6-17(14-18)19-15-21-23(31-35-30-21)22(16-19)32-12-5-8-20(32)9-13-33/h4,6-7,14-16,20,24,33H,2-3,5,8,10-12H2,1H3
• InChIKey: GSSZTPZIVFXWDO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 71.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol?

The IUPAC name of 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol (CID 147700476) is 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol.

What is the SMILES notation for 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol?

The canonical SMILES for 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol is CC1(OC(c2cccc(-c3cc(N4CCCC4C#CO)c4nonc4c3)c2)C(F)(F)F)CCCC1.

What is the InChIKey of 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol?

The InChIKey is GSSZTPZIVFXWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-25(10-2-3-11-25)34-24(26(27,28)29)18-7-4-6-17(14-18)19-15-21-23(31-35-30-21)22(16-19)32-12-5-8-20(32)9-13-33/h4,6-7,14-16,20,24,33H,2-3,5,8,10-12H2,1H3.

What are the key properties of 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol?

2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol has a molecular weight of 485.51 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[3-[2,2,2-trifluoro-1-(1-methylcyclopentyl)oxyethyl]phenyl]-2,1,3-benzoxadiazol-4-yl]pyrrolidin-2-yl]ethynol is sourced from PubChem (CID 147700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).