1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone

C26H27ClF3N3O3 — CID 139403721

About 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone (PubChem CID 139403721) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
• PubChem CID: 139403721
• Molecular Formula: C26H27ClF3N3O3
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
• SMILES: O=C(COc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)N1CCN(CC2CC3C=CC2C3)CC1
• InChI: InChI=1S/C26H27ClF3N3O3/c27-23-13-20(26(28,29)30)14-31-25(23)36-22-5-3-21(4-6-22)35-16-24(34)33-9-7-32(8-10-33)15-19-12-17-1-2-18(19)11-17/h1-6,13-14,17-19H,7-12,15-16H2
• InChIKey: WVILLRXBIFIFDZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?

The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone (CID 139403721) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone.

What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?

The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone is O=C(COc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)N1CCN(CC2CC3C=CC2C3)CC1.

What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?

The InChIKey is WVILLRXBIFIFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c27-23-13-20(26(28,29)30)14-31-25(23)36-22-5-3-21(4-6-22)35-16-24(34)33-9-7-32(8-10-33)15-19-12-17-1-2-18(19)11-17/h1-6,13-14,17-19H,7-12,15-16H2.

What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone has a molecular weight of 521.97 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone is sourced from PubChem (CID 139403721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).