5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C15H19F3N6O — CID 56917306

IUPAC5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1
InChIInChI=1S/C15H19F3N6O/c1-11-20-13(22-25-11)10-23-6-8-24(9-7-23)14-19-5-3-12(21-14)2-4-15(16,17)18/h3,5H,2,4,6-10H2,1H3
InChIKeyZCHVVBSJMCTPLA-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.99
Rot. Bonds5

About 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 56917306) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID56917306
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1
InChIInChI=1S/C15H19F3N6O/c1-11-20-13(22-25-11)10-23-6-8-24(9-7-23)14-19-5-3-12(21-14)2-4-15(16,17)18/h3,5H,2,4,6-10H2,1H3
InChIKeyZCHVVBSJMCTPLA-UHFFFAOYSA-N
XLogP1.99
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US9670193, 11 N-((6-methylpyridin-2-yl)methyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-amine
CID 71577044
US9670193, 17 N-methyl-N-((2-methylpyridin-4-yl)methyl)-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-amine
CID 71577115
5-Ethyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588217
5-Methyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588452
N-Ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]pyrrolidin-3-YL}acetamide
CID 56865162
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
3-[1-(4-Methylpyrimidin-2-yl)piperidin-3-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 72130925
5-Ethyl-3-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 72130927
5-Ethyl-3-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 72136108
5-Propan-2-yl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazole
CID 72149620
6-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-4-amine
CID 72869158
5-[1-[4-(4-Ethyl-6-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 75455387

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 56917306) is 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3nccc(CCC(F)(F)F)n3)CC2)no1.
What is the InChIKey of 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZCHVVBSJMCTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-11-20-13(22-25-11)10-23-6-8-24(9-7-23)14-19-5-3-12(21-14)2-4-15(16,17)18/h3,5H,2,4,6-10H2,1H3.
What are the key properties of 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 356.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56917306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).