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

C19H21F3N6O2 — CID 53327809

IUPAC6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1C(=O)CCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N6O2/c1-13-11-27(12-15-6-5-14(9-23)10-24-15)7-8-28(13)17(29)4-2-3-16-25-18(30-26-16)19(20,21)22/h5-6,10,13H,2-4,7-8,11-12H2,1H3
InChIKeyYBXAKAVFOKKZRH-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.41
Rot. Bonds6

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

6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 53327809) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID53327809
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1C(=O)CCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N6O2/c1-13-11-27(12-15-6-5-14(9-23)10-24-15)7-8-28(13)17(29)4-2-3-16-25-18(30-26-16)19(20,21)22/h5-6,10,13H,2-4,7-8,11-12H2,1H3
InChIKeyYBXAKAVFOKKZRH-UHFFFAOYSA-N
XLogP2.41
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.41
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-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 53327809) is 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile is CC1CN(Cc2ccc(C#N)cn2)CCN1C(=O)CCCc1noc(C(F)(F)F)n1.
What is the InChIKey of 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is YBXAKAVFOKKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-13-11-27(12-15-6-5-14(9-23)10-24-15)7-8-28(13)17(29)4-2-3-16-25-18(30-26-16)19(20,21)22/h5-6,10,13H,2-4,7-8,11-12H2,1H3.
What are the key properties of 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile?
6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 422.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 53327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).