N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C18H22F3N7O2 — CID 86974109

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H22F3N7O2/c1-9-11(10(2)28-16(23-9)25-14(26-28)18(19,20)21)6-7-13(29)22-8-12-24-15(30-27-12)17(3,4)5/h6-8H2,1-5H3,(H,22,29)
InChIKeyHDOCNIMIODVBAS-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.69
Rot. Bonds5

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 86974109) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID86974109
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H22F3N7O2/c1-9-11(10(2)28-16(23-9)25-14(26-28)18(19,20)21)6-7-13(29)22-8-12-24-15(30-27-12)17(3,4)5/h6-8H2,1-5H3,(H,22,29)
InChIKeyHDOCNIMIODVBAS-UHFFFAOYSA-N
XLogP2.69
TPSA111.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 86974109) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is HDOCNIMIODVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-9-11(10(2)28-16(23-9)25-14(26-28)18(19,20)21)6-7-13(29)22-8-12-24-15(30-27-12)17(3,4)5/h6-8H2,1-5H3,(H,22,29).
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 425.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 86974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).