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

C22H19F3N6O2 — CID 53327808

IUPAC6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H19F3N6O2/c1-14-12-30(13-18-6-5-15(10-26)11-27-18)7-8-31(14)20(32)17-4-2-3-16(9-17)19-28-21(33-29-19)22(23,24)25/h2-6,9,11,14H,7-8,12-13H2,1H3
InChIKeyZCCATCMRDITVRX-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.37
Rot. Bonds4

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

6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 53327808) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID53327808
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H19F3N6O2/c1-14-12-30(13-18-6-5-15(10-26)11-27-18)7-8-31(14)20(32)17-4-2-3-16(9-17)19-28-21(33-29-19)22(23,24)25/h2-6,9,11,14H,7-8,12-13H2,1H3
InChIKeyZCCATCMRDITVRX-UHFFFAOYSA-N
XLogP3.37
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
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]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 53327808) is 6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]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]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile is CC1CN(Cc2ccc(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]methyl]pyridine-3-carbonitrile?
The InChIKey is ZCCATCMRDITVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-14-12-30(13-18-6-5-15(10-26)11-27-18)7-8-31(14)20(32)17-4-2-3-16(9-17)19-28-21(33-29-19)22(23,24)25/h2-6,9,11,14H,7-8,12-13H2,1H3.
What are the key properties of 6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
6-[[3-methyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 3.37, 4 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]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 53327808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).