2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide

C28H26F6N2O4S2 — CID 18007975

About 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide (PubChem CID 18007975) has the molecular formula C28H26F6N2O4S2 and a molecular weight of 632.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
• PubChem CID: 18007975
• Molecular Formula: C28H26F6N2O4S2
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.12
• IUPAC Name: 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
• SMILES: O=C(NCCc1csc2ccc(OCCCCOc3ccc4scc(CCNC(=O)C(F)(F)F)c4c3)cc12)C(F)(F)F
• InChI: InChI=1S/C28H26F6N2O4S2/c29-27(30,31)25(37)35-9-7-17-15-41-23-5-3-19(13-21(17)23)39-11-1-2-12-40-20-4-6-24-22(14-20)18(16-42-24)8-10-36-26(38)28(32,33)34/h3-6,13-16H,1-2,7-12H2,(H,35,37)(H,36,38)
• InChIKey: LIZBWISUACDWGM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide (CID 18007975) is 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide is O=C(NCCc1csc2ccc(OCCCCOc3ccc4scc(CCNC(=O)C(F)(F)F)c4c3)cc12)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?

The InChIKey is LIZBWISUACDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O4S2/c29-27(30,31)25(37)35-9-7-17-15-41-23-5-3-19(13-21(17)23)39-11-1-2-12-40-20-4-6-24-22(14-20)18(16-42-24)8-10-36-26(38)28(32,33)34/h3-6,13-16H,1-2,7-12H2,(H,35,37)(H,36,38).

What are the key properties of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?

2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide has a molecular weight of 632.65 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1-benzothiophen-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide is sourced from PubChem (CID 18007975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).