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

C21H17F3N6O2 — CID 53327770

IUPAC6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H17F3N6O2/c1-13-12-29(17-6-5-14(10-25)11-26-17)7-8-30(13)19(31)16-4-2-3-15(9-16)18-27-20(32-28-18)21(22,23)24/h2-6,9,11,13H,7-8,12H2,1H3
InChIKeyTZEOCWVVCWMAJA-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.37
Rot. Bonds3

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

6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 53327770) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID53327770
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H17F3N6O2/c1-13-12-29(17-6-5-14(10-25)11-26-17)7-8-30(13)19(31)16-4-2-3-15(9-16)18-27-20(32-28-18)21(22,23)24/h2-6,9,11,13H,7-8,12H2,1H3
InChIKeyTZEOCWVVCWMAJA-UHFFFAOYSA-N
XLogP3.37
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 53327770) is 6-[3-methyl-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-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1CN(c2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is TZEOCWVVCWMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-13-12-29(17-6-5-14(10-25)11-26-17)7-8-30(13)19(31)16-4-2-3-15(9-16)18-27-20(32-28-18)21(22,23)24/h2-6,9,11,13H,7-8,12H2,1H3.
What are the key properties of 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 53327770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).