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

C19H14F3N7O2 — CID 53327677

IUPAC3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C19H14F3N7O2/c20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-5,10H,6-9H2
InChIKeyVZMRDPHCZXXWQS-UHFFFAOYSA-N
MW429.36 g/mol
LogP2.38
Rot. Bonds3

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

3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 53327677) has the molecular formula C19H14F3N7O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID53327677
Molecular FormulaC19H14F3N7O2
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Name3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C19H14F3N7O2/c20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-5,10H,6-9H2
InChIKeyVZMRDPHCZXXWQS-UHFFFAOYSA-N
XLogP2.38
TPSA112.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 53327677) is 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.
What is the InChIKey of 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is VZMRDPHCZXXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2/c20-19(21,22)18-26-15(27-31-18)12-2-1-3-13(10-12)17(30)29-8-6-28(7-9-29)16-14(11-23)24-4-5-25-16/h1-5,10H,6-9H2.
What are the key properties of 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 429.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 53327677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).