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

C22H20F3NO2S2 — CID 31871918

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=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)
InChIKeyFZMNJDRCDYUCLW-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.12
Rot. Bonds5

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 Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID31871918
Molecular FormulaC22H20F3NO2S2
Molecular Weight451.54 g/mol
Exact Mass451.09
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=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)
InChIKeyFZMNJDRCDYUCLW-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).