2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one

C16H17F3N4O2 — CID 138403697

IUPAC2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2noc(C(C)c3ccc(C(F)(F)F)cc3)n2)N1
InChIInChI=1S/C16H17F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)15-22-14(23-25-15)12-7-13(24)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,24)
InChIKeyWRHDFIYXLCMLRW-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.74
Rot. Bonds3

About 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one

2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one (PubChem CID 138403697) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one
PubChem CID138403697
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2noc(C(C)c3ccc(C(F)(F)F)cc3)n2)N1
InChIInChI=1S/C16H17F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)15-22-14(23-25-15)12-7-13(24)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,24)
InChIKeyWRHDFIYXLCMLRW-UHFFFAOYSA-N
XLogP2.74
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one (CID 138403697) is 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2noc(C(C)c3ccc(C(F)(F)F)cc3)n2)N1.
What is the InChIKey of 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one?
The InChIKey is WRHDFIYXLCMLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)15-22-14(23-25-15)12-7-13(24)21-9(2)20-12/h3-6,8-9,12,20H,7H2,1-2H3,(H,21,24).
What are the key properties of 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one?
2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one has a molecular weight of 354.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 138403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).