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

C18H12F3N3O2 — CID 137462714

IUPAC5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-7-12(16-9-26-17(25)24-23-16)3-4-13(14)11-2-1-10-5-6-22-15(10)8-11/h1-8,22H,9H2,(H,24,25)
InChIKeyYLAALOFZOYCMGZ-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.30
Rot. Bonds2

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

5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462714) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462714
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-7-12(16-9-26-17(25)24-23-16)3-4-13(14)11-2-1-10-5-6-22-15(10)8-11/h1-8,22H,9H2,(H,24,25)
InChIKeyYLAALOFZOYCMGZ-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462714) is 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is YLAALOFZOYCMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)14-7-12(16-9-26-17(25)24-23-16)3-4-13(14)11-2-1-10-5-6-22-15(10)8-11/h1-8,22H,9H2,(H,24,25).
What are the key properties of 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 359.31 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indol-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).