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

C20H23F3N6O2 — CID 53327860

IUPAC6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)C(C)(C)CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N6O2/c1-13-12-28(16-5-4-14(10-24)11-25-16)8-9-29(13)18(30)19(2,3)7-6-15-26-17(31-27-15)20(21,22)23/h4-5,11,13H,6-9,12H2,1-3H3
InChIKeyPRHXBCKAJJMYML-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.05
Rot. Bonds5

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

6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 53327860) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID53327860
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)C(C)(C)CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C20H23F3N6O2/c1-13-12-28(16-5-4-14(10-24)11-25-16)8-9-29(13)18(30)19(2,3)7-6-15-26-17(31-27-15)20(21,22)23/h4-5,11,13H,6-9,12H2,1-3H3
InChIKeyPRHXBCKAJJMYML-UHFFFAOYSA-N
XLogP3.05
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 53327860) is 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(c2ccc(C#N)cn2)CCN1C(=O)C(C)(C)CCc1noc(C(F)(F)F)n1.
What is the InChIKey of 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PRHXBCKAJJMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-13-12-28(16-5-4-14(10-24)11-25-16)8-9-29(13)18(30)19(2,3)7-6-15-26-17(31-27-15)20(21,22)23/h4-5,11,13H,6-9,12H2,1-3H3.
What are the key properties of 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 436.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 53327860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).