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

C15H18F3N3O3 — CID 137462728

IUPAC5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOC(C)(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-14(2,23-3)8-19-11-5-4-9(6-10(11)15(16,17)18)12-7-24-13(22)21-20-12/h4-6,19H,7-8H2,1-3H3,(H,21,22)
InChIKeyYSJARLQUFKSYBC-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.99
Rot. Bonds5

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

5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462728) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462728
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOC(C)(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O3/c1-14(2,23-3)8-19-11-5-4-9(6-10(11)15(16,17)18)12-7-24-13(22)21-20-12/h4-6,19H,7-8H2,1-3H3,(H,21,22)
InChIKeyYSJARLQUFKSYBC-UHFFFAOYSA-N
XLogP2.99
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

US11427553, Example 210
CID 137462649
US11427553, Example 221
CID 137462650
US11427553, Example 225
CID 137462654
US11427553, Example 65
CID 137462660
US11427553, Example 248
CID 137462672
US11427553, Example 223
CID 137462689
US11427553, Example 204
CID 137462705
US11427553, Example 4
CID 137462706
US11427553, Example 242
CID 137462712
US11427553, Example 239
CID 137462727
US11427553, Example 215
CID 137462736
US11427553, Example 253
CID 137462741

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462728) is 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is COC(C)(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is YSJARLQUFKSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-14(2,23-3)8-19-11-5-4-9(6-10(11)15(16,17)18)12-7-24-13(22)21-20-12/h4-6,19H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 345.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methoxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).