[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

C30H25F6NO6S2 — CID 87680236

About [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (PubChem CID 87680236) has the molecular formula C30H25F6NO6S2 and a molecular weight of 673.65 g/mol. Its IUPAC name is [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87680236
• Molecular Formula: C30H25F6NO6S2
• Molecular Weight: 673.65 g/mol
• Exact Mass: 673.10
• IUPAC Name: [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)sc2c1)C(F)(F)F
• InChI: InChI=1S/C30H25F6NO6S2/c31-29(32,33)28(38)43-22-10-13-24-25(18-22)44-27(19-4-11-23(12-5-19)45(39,40)30(34,35)36)26(24)42-21-8-6-20(7-9-21)41-17-16-37-14-2-1-3-15-37/h4-13,18H,1-3,14-17H2
• InChIKey: XJOCXZULUBFONZ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 82.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (CID 87680236) is [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)sc2c1)C(F)(F)F.

What is the InChIKey of [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The InChIKey is XJOCXZULUBFONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6NO6S2/c31-29(32,33)28(38)43-22-10-13-24-25(18-22)44-27(19-4-11-23(12-5-19)45(39,40)30(34,35)36)26(24)42-21-8-6-20(7-9-21)41-17-16-37-14-2-1-3-15-37/h4-13,18H,1-3,14-17H2.

What are the key properties of [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 673.65 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87680236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).