2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C22H20F3NO2S2 — CID 31871918

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 31871918) has the molecular formula C22H20F3NO2S2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
• PubChem CID: 31871918
• Molecular Formula: C22H20F3NO2S2
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.09
• IUPAC Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
• SMILES: O=C(COc1ccc(C2SCCCS2)cc1)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F3NO2S2/c23-22(24,25)18-6-1-4-16(14-18)5-2-11-26-20(27)15-28-19-9-7-17(8-10-19)21-29-12-3-13-30-21/h1,4,6-10,14,21H,3,11-13,15H2,(H,26,27)
• InChIKey: FZMNJDRCDYUCLW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 31871918) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is O=C(COc1ccc(C2SCCCS2)cc1)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The InChIKey is FZMNJDRCDYUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S2/c23-22(24,25)18-6-1-4-16(14-18)5-2-11-26-20(27)15-28-19-9-7-17(8-10-19)21-29-12-3-13-30-21/h1,4,6-10,14,21H,3,11-13,15H2,(H,26,27).

What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 451.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 31871918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).