4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

C21H20F3N3O2 — CID 46488101

IUPAC4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)18-5-7-19(8-6-18)29-15-20(28)27-11-9-26(10-12-27)14-17-3-1-16(13-25)2-4-17/h1-8H,9-12,14-15H2
InChIKeyYQIILAREEPOTPT-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.30
Rot. Bonds5

About 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 46488101) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID46488101
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)18-5-7-19(8-6-18)29-15-20(28)27-11-9-26(10-12-27)14-17-3-1-16(13-25)2-4-17/h1-8H,9-12,14-15H2
InChIKeyYQIILAREEPOTPT-UHFFFAOYSA-N
XLogP3.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-[4-(trifluoromethyl)phenoxy]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55772411
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile (CID 46488101) is 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is YQIILAREEPOTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)18-5-7-19(8-6-18)29-15-20(28)27-11-9-26(10-12-27)14-17-3-1-16(13-25)2-4-17/h1-8H,9-12,14-15H2.
What are the key properties of 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 403.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46488101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).