5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C18H13F3N4O2 — CID 137462946

IUPAC5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1ncc2ccc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N4O2/c1-25-16-7-10(2-3-12(16)8-22-25)13-5-4-11(6-14(13)18(19,20)21)15-9-27-17(26)24-23-15/h2-8H,9H2,1H3,(H,24,26)
InChIKeyUVQBFTYJPMGOJW-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.70
Rot. Bonds2

About 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462946) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462946
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCn1ncc2ccc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N4O2/c1-25-16-7-10(2-3-12(16)8-22-25)13-5-4-11(6-14(13)18(19,20)21)15-9-27-17(26)24-23-15/h2-8H,9H2,1H3,(H,24,26)
InChIKeyUVQBFTYJPMGOJW-UHFFFAOYSA-N
XLogP3.70
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462946) is 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cn1ncc2ccc(-c3ccc(C4=NNC(=O)OC4)cc3C(F)(F)F)cc21.
What is the InChIKey of 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is UVQBFTYJPMGOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-25-16-7-10(2-3-12(16)8-22-25)13-5-4-11(6-14(13)18(19,20)21)15-9-27-17(26)24-23-15/h2-8H,9H2,1H3,(H,24,26).
What are the key properties of 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 374.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methylindazol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).