4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile

C22H23F3N4O — CID 78841844

IUPAC4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-6-2-18(3-7-19)16-28-10-1-11-29(13-12-28)21(30)15-27-20-8-4-17(14-26)5-9-20/h2-9,27H,1,10-13,15-16H2
InChIKeyAXJLFKILBZNKAT-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.72
Rot. Bonds5

About 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile

4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile (PubChem CID 78841844) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
PubChem CID78841844
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-6-2-18(3-7-19)16-28-10-1-11-29(13-12-28)21(30)15-27-20-8-4-17(14-26)5-9-20/h2-9,27H,1,10-13,15-16H2
InChIKeyAXJLFKILBZNKAT-UHFFFAOYSA-N
XLogP3.72
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile (CID 78841844) is 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile?
The InChIKey is AXJLFKILBZNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)19-6-2-18(3-7-19)16-28-10-1-11-29(13-12-28)21(30)15-27-20-8-4-17(14-26)5-9-20/h2-9,27H,1,10-13,15-16H2.
What are the key properties of 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile?
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile has a molecular weight of 416.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 78841844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).