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

C22H23F3N2O4 — CID 108547579

IUPAC2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N2O4/c1-30-18-9-4-5-10-19(18)31-15-20(28)26-11-6-12-27(14-13-26)21(29)16-7-2-3-8-17(16)22(23,24)25/h2-5,7-10H,6,11-15H2,1H3
InChIKeyIIOZSZOKCRGFDG-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.47
Rot. Bonds5

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

2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108547579) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108547579
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N2O4/c1-30-18-9-4-5-10-19(18)31-15-20(28)26-11-6-12-27(14-13-26)21(29)16-7-2-3-8-17(16)22(23,24)25/h2-5,7-10H,6,11-15H2,1H3
InChIKeyIIOZSZOKCRGFDG-UHFFFAOYSA-N
XLogP3.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
2-(2-methoxyphenoxy)-1-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]ethanone
CID 95973493
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 108547579) is 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is COc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is IIOZSZOKCRGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-30-18-9-4-5-10-19(18)31-15-20(28)26-11-6-12-27(14-13-26)21(29)16-7-2-3-8-17(16)22(23,24)25/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone?
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 436.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).