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

C14H16F3N3O3 — CID 137462712

IUPAC5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-8(22-2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-23-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyRHLKPHWSFKZMIP-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.60
Rot. Bonds5

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

5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462712) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462712
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-8(22-2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-23-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyRHLKPHWSFKZMIP-UHFFFAOYSA-N
XLogP2.60
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[[(2S)-oxetan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 151530364
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
5-[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137475191
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462992
2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 155026024
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462669
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462709
3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161265511
5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 142524556
3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161132250
tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 151859388

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462712) is 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is COC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is RHLKPHWSFKZMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-8(22-2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-23-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 331.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).