4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C22H20F3N5O — CID 56554289

IUPAC4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2noc(CN3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C22H20F3N5O/c1-15-2-4-16(5-3-15)21-27-20(31-28-21)14-29-8-10-30(11-9-29)18-7-6-17(13-26)19(12-18)22(23,24)25/h2-7,12H,8-11,14H2,1H3
InChIKeyVLZSHLOLHPFCRP-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.26
Rot. Bonds4

About 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56554289) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56554289
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2noc(CN3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C22H20F3N5O/c1-15-2-4-16(5-3-15)21-27-20(31-28-21)14-29-8-10-30(11-9-29)18-7-6-17(13-26)19(12-18)22(23,24)25/h2-7,12H,8-11,14H2,1H3
InChIKeyVLZSHLOLHPFCRP-UHFFFAOYSA-N
XLogP4.26
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334664
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
N-(3-chloro-4-cyanophenyl)-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55625654
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031944
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8592317

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56554289) is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(-c2noc(CN3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VLZSHLOLHPFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-15-2-4-16(5-3-15)21-27-20(31-28-21)14-29-8-10-30(11-9-29)18-7-6-17(13-26)19(12-18)22(23,24)25/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 427.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56554289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).