2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C21H18F3NO3S — CID 112810737

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)16-6-1-4-15(12-16)5-2-9-25-20(26)14-29-17-7-8-18-19(13-17)28-11-3-10-27-18/h1,4,6-8,12-13H,3,9-11,14H2,(H,25,26)
InChIKeyJIEBSBRBYLDYEM-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.13
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112810737) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID112810737
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)16-6-1-4-15(12-16)5-2-9-25-20(26)14-29-17-7-8-18-19(13-17)28-11-3-10-27-18/h1,4,6-8,12-13H,3,9-11,14H2,(H,25,26)
InChIKeyJIEBSBRBYLDYEM-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.13
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112810737) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is O=C(CSc1ccc2c(c1)OCCCO2)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is JIEBSBRBYLDYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c22-21(23,24)16-6-1-4-15(12-16)5-2-9-25-20(26)14-29-17-7-8-18-19(13-17)28-11-3-10-27-18/h1,4,6-8,12-13H,3,9-11,14H2,(H,25,26).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).