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

C17H14F3N3O2 — CID 137462992

IUPAC5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCNc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c1-21-12-5-2-10(3-6-12)13-7-4-11(8-14(13)17(18,19)20)15-9-25-16(24)23-22-15/h2-8,21H,9H2,1H3,(H,23,24)
InChIKeyQVLQAKIOWIJYJW-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.86
Rot. Bonds3

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

5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462992) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462992
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCNc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c1-21-12-5-2-10(3-6-12)13-7-4-11(8-14(13)17(18,19)20)15-9-25-16(24)23-22-15/h2-8,21H,9H2,1H3,(H,23,24)
InChIKeyQVLQAKIOWIJYJW-UHFFFAOYSA-N
XLogP3.86
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462992) is 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CNc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QVLQAKIOWIJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-21-12-5-2-10(3-6-12)13-7-4-11(8-14(13)17(18,19)20)15-9-25-16(24)23-22-15/h2-8,21H,9H2,1H3,(H,23,24).
What are the key properties of 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 349.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).