4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one

C22H23F3N2O3 — CID 26397281

IUPAC4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CCN1CCOc1ccccc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)16-21(29)26-10-9-20(28)27(12-11-26)13-14-30-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyWOWXPTVXSDBACN-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.39
Rot. Bonds6

About 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one

4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one (PubChem CID 26397281) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
PubChem CID26397281
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CCN1CCOc1ccccc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)16-21(29)26-10-9-20(28)27(12-11-26)13-14-30-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyWOWXPTVXSDBACN-UHFFFAOYSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26324569
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
N-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55359611
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 24733249
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 17421094
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one (CID 26397281) is 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CCN1CCOc1ccccc1.
What is the InChIKey of 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one?
The InChIKey is WOWXPTVXSDBACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)16-21(29)26-10-9-20(28)27(12-11-26)13-14-30-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2.
What are the key properties of 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one?
4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one has a molecular weight of 420.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26397281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).