2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole

C18H23F3N6O2 — CID 155974745

IUPAC2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O2/c1-12-22-14(18(19,20)21)10-15(23-12)27-6-4-26(5-7-27)11-16-24-25-17(29-16)13-2-8-28-9-3-13/h10,13H,2-9,11H2,1H3
InChIKeyOJIDMQGQXQELRP-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.40
Rot. Bonds4

About 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole

2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (PubChem CID 155974745) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
PubChem CID155974745
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCc1nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O2/c1-12-22-14(18(19,20)21)10-15(23-12)27-6-4-26(5-7-27)11-16-24-25-17(29-16)13-2-8-28-9-3-13/h10,13H,2-9,11H2,1H3
InChIKeyOJIDMQGQXQELRP-UHFFFAOYSA-N
XLogP2.40
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (CID 155974745) is 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is Cc1nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The InChIKey is OJIDMQGQXQELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-12-22-14(18(19,20)21)10-15(23-12)27-6-4-26(5-7-27)11-16-24-25-17(29-16)13-2-8-28-9-3-13/h10,13H,2-9,11H2,1H3.
What are the key properties of 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole has a molecular weight of 412.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155974745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).