2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone

C21H21F3N2O3 — CID 108547572

IUPAC2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)18-10-5-4-9-17(18)20(28)26-12-6-11-25(13-14-26)19(27)15-29-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyZRIIPAMMDOXBPO-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.46
Rot. Bonds4

About 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone

2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108547572) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108547572
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)18-10-5-4-9-17(18)20(28)26-12-6-11-25(13-14-26)19(27)15-29-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyZRIIPAMMDOXBPO-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 108547572) is 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is O=C(COc1ccccc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZRIIPAMMDOXBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)18-10-5-4-9-17(18)20(28)26-12-6-11-25(13-14-26)19(27)15-29-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2.
What are the key properties of 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 406.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).