4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one

C21H22F4N2O2 — CID 24733249

IUPAC4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccccc2)CCN1Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H22F4N2O2/c22-19-7-6-17(21(23,24)25)14-16(19)15-27-11-10-26(9-8-20(27)28)12-13-29-18-4-2-1-3-5-18/h1-7,14H,8-13,15H2
InChIKeyRMUPGCLZAFJYGN-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.96
Rot. Bonds6

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

4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one (PubChem CID 24733249) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
PubChem CID24733249
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccccc2)CCN1Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H22F4N2O2/c22-19-7-6-17(21(23,24)25)14-16(19)15-27-11-10-26(9-8-20(27)28)12-13-29-18-4-2-1-3-5-18/h1-7,14H,8-13,15H2
InChIKeyRMUPGCLZAFJYGN-UHFFFAOYSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
CID 24733262
4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
CID 24733010
1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 24733013
4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
CID 26397281
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
CID 77090012
4-(2-phenoxyethyl)-1-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42440062
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
CID 24733263
N-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55359611

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one (CID 24733249) is 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one is O=C1CCN(CCOc2ccccc2)CCN1Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one?
The InChIKey is RMUPGCLZAFJYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-19-7-6-17(21(23,24)25)14-16(19)15-27-11-10-26(9-8-20(27)28)12-13-29-18-4-2-1-3-5-18/h1-7,14H,8-13,15H2.
What are the key properties of 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one?
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one has a molecular weight of 410.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24733249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).