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

C21H16F3N5O2 — CID 53327768

IUPAC4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)cc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20-26-18(27-31-20)15-2-1-3-16(12-15)19(30)29-10-8-28(9-11-29)17-6-4-14(13-25)5-7-17/h1-7,12H,8-11H2
InChIKeyIBCDOFRNYXMTJE-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.59
Rot. Bonds3

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

4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile (PubChem CID 53327768) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile
PubChem CID53327768
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)cc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20-26-18(27-31-20)15-2-1-3-16(12-15)19(30)29-10-8-28(9-11-29)17-6-4-14(13-25)5-7-17/h1-7,12H,8-11H2
InChIKeyIBCDOFRNYXMTJE-UHFFFAOYSA-N
XLogP3.59
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile (CID 53327768) is 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is IBCDOFRNYXMTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)20-26-18(27-31-20)15-2-1-3-16(12-15)19(30)29-10-8-28(9-11-29)17-6-4-14(13-25)5-7-17/h1-7,12H,8-11H2.
What are the key properties of 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile?
4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 427.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 53327768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).