2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C14H14F3N3O3 — CID 154664116

IUPAC2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CC[C@H]3CO)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)10-5-8(13-19-18-12(22)7-23-13)1-2-11(10)20-4-3-9(20)6-21/h1-2,5,9,21H,3-4,6-7H2,(H,18,22)/t9-/m0/s1
InChIKeyIBSWPRGAYKRADG-VIFPVBQESA-N
MW329.28 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664116) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664116
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CC[C@H]3CO)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)10-5-8(13-19-18-12(22)7-23-13)1-2-11(10)20-4-3-9(20)6-21/h1-2,5,9,21H,3-4,6-7H2,(H,18,22)/t9-/m0/s1
InChIKeyIBSWPRGAYKRADG-VIFPVBQESA-N
XLogP1.08
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664069
2-[4-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664081
2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664082
2-[4-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664088
2-[4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664096
2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664104
2-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664109
2-(3-fluoro-4-morpholin-4-ylphenyl)-4H-1,3,4-oxadiazin-5-one
CID 154664115
2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664117
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664118
2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664122

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664116) is 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(N3CC[C@H]3CO)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is IBSWPRGAYKRADG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3N3O3/c15-14(16,17)10-5-8(13-19-18-12(22)7-23-13)1-2-11(10)20-4-3-9(20)6-21/h1-2,5,9,21H,3-4,6-7H2,(H,18,22)/t9-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 329.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).