2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C16H18F3N3O3 — CID 154664117

IUPAC2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCC(C)C1(O)CN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3N3O3/c1-9(2)15(24)7-22(8-15)12-4-3-10(5-11(12)16(17,18)19)14-21-20-13(23)6-25-14/h3-5,9,24H,6-8H2,1-2H3,(H,20,23)
InChIKeyGRNDETTWJISRHH-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.72
Rot. Bonds3

About 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664117) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664117
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCC(C)C1(O)CN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3N3O3/c1-9(2)15(24)7-22(8-15)12-4-3-10(5-11(12)16(17,18)19)14-21-20-13(23)6-25-14/h3-5,9,24H,6-8H2,1-2H3,(H,20,23)
InChIKeyGRNDETTWJISRHH-UHFFFAOYSA-N
XLogP1.72
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664116
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
1-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 154664133

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664117) is 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is CC(C)C1(O)CN(c2ccc(C3=NNC(=O)CO3)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is GRNDETTWJISRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-9(2)15(24)7-22(8-15)12-4-3-10(5-11(12)16(17,18)19)14-21-20-13(23)6-25-14/h3-5,9,24H,6-8H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 357.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).