1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C21H20F4N2O3 — CID 78880225

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H20F4N2O3/c22-18-5-2-1-4-17(18)20(29)27-11-3-10-26(12-13-27)19(28)14-15-6-8-16(9-7-15)30-21(23,24)25/h1-2,4-9H,3,10-14H2
InChIKeyQZRPGWGCYLOYDE-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 78880225) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID78880225
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H20F4N2O3/c22-18-5-2-1-4-17(18)20(29)27-11-3-10-26(12-13-27)19(28)14-15-6-8-16(9-7-15)30-21(23,24)25/h1-2,4-9H,3,10-14H2
InChIKeyQZRPGWGCYLOYDE-UHFFFAOYSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
(2-fluorophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 42844185
N-[2-(piperidine-1-carbonyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55738403
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 78850093
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 78880225) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is QZRPGWGCYLOYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c22-18-5-2-1-4-17(18)20(29)27-11-3-10-26(12-13-27)19(28)14-15-6-8-16(9-7-15)30-21(23,24)25/h1-2,4-9H,3,10-14H2.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 424.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 78880225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).