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

C15H16F3N3O2 — CID 154664122

IUPAC2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CCCCC3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)11-8-10(14-20-19-13(22)9-23-14)4-5-12(11)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,9H2,(H,19,22)
InChIKeyUHGJSRHJLFRTRW-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.50
Rot. Bonds2

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

2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664122) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664122
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CCCCC3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)11-8-10(14-20-19-13(22)9-23-14)4-5-12(11)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,9H2,(H,19,22)
InChIKeyUHGJSRHJLFRTRW-UHFFFAOYSA-N
XLogP2.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664122) is 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(N3CCCCC3)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is UHGJSRHJLFRTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)11-8-10(14-20-19-13(22)9-23-14)4-5-12(11)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,9H2,(H,19,22).
What are the key properties of 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 327.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).