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

C23H22F3N5O — CID 56684754

IUPAC3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C23H22F3N5O/c1-16(22-28-21(29-32-22)19-6-3-7-20(13-19)23(24,25)26)31-10-8-30(9-11-31)15-18-5-2-4-17(12-18)14-27/h2-7,12-13,16H,8-11,15H2,1H3
InChIKeyALRKOKZDWPDCCE-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.51
Rot. Bonds5

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

3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 56684754) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID56684754
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C23H22F3N5O/c1-16(22-28-21(29-32-22)19-6-3-7-20(13-19)23(24,25)26)31-10-8-30(9-11-31)15-18-5-2-4-17(12-18)14-27/h2-7,12-13,16H,8-11,15H2,1H3
InChIKeyALRKOKZDWPDCCE-UHFFFAOYSA-N
XLogP4.51
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
3-ethyl-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 134052552
5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 60512750
N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 55837613
2-methyl-6-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]pyridine-3-carbonitrile
CID 55847888
3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60512476
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine
CID 124845138
N-(dicyclopropylmethyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 60512591
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
3,5-dimethyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-amine
CID 155957007
N-(3-fluorophenyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 42930392

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile (CID 56684754) is 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile is CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ALRKOKZDWPDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-16(22-28-21(29-32-22)19-6-3-7-20(13-19)23(24,25)26)31-10-8-30(9-11-31)15-18-5-2-4-17(12-18)14-27/h2-7,12-13,16H,8-11,15H2,1H3.
What are the key properties of 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 441.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56684754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).