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

C15H16F3N3O3 — CID 137462654

IUPAC5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC[C@H]3CCCO3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(13-8-24-14(22)21-20-13)3-4-12(11)19-7-10-2-1-5-23-10/h3-4,6,10,19H,1-2,5,7-8H2,(H,21,22)/t10-/m1/s1
InChIKeyWQZNIULOSVKZFL-SNVBAGLBSA-N
MW343.31 g/mol
LogP2.74
Rot. Bonds4

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

5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462654) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462654
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC[C@H]3CCCO3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(13-8-24-14(22)21-20-13)3-4-12(11)19-7-10-2-1-5-23-10/h3-4,6,10,19H,1-2,5,7-8H2,(H,21,22)/t10-/m1/s1
InChIKeyWQZNIULOSVKZFL-SNVBAGLBSA-N
XLogP2.74
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462654) is 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NC[C@H]3CCCO3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is WQZNIULOSVKZFL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(13-8-24-14(22)21-20-13)3-4-12(11)19-7-10-2-1-5-23-10/h3-4,6,10,19H,1-2,5,7-8H2,(H,21,22)/t10-/m1/s1.
What are the key properties of 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 343.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2R)-oxolan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).