6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H19F3N6O2 — CID 53327835

IUPAC6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H19F3N6O2/c1-21(2)13-30(17-7-6-14(11-26)12-27-17)8-9-31(21)19(32)16-5-3-4-15(10-16)18-28-20(33-29-18)22(23,24)25/h3-7,10,12H,8-9,13H2,1-2H3
InChIKeyJJWQOYQRAXHINN-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.76
Rot. Bonds3

About 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 53327835) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID53327835
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H19F3N6O2/c1-21(2)13-30(17-7-6-14(11-26)12-27-17)8-9-31(21)19(32)16-5-3-4-15(10-16)18-28-20(33-29-18)22(23,24)25/h3-7,10,12H,8-9,13H2,1-2H3
InChIKeyJJWQOYQRAXHINN-UHFFFAOYSA-N
XLogP3.76
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 53327835) is 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JJWQOYQRAXHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-21(2)13-30(17-7-6-14(11-26)12-27-17)8-9-31(21)19(32)16-5-3-4-15(10-16)18-28-20(33-29-18)22(23,24)25/h3-7,10,12H,8-9,13H2,1-2H3.
What are the key properties of 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 53327835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).