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

C15H16F3N3O3 — CID 154664069

IUPAC2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CCC[C@H](O)C3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(14-20-19-13(23)8-24-14)3-4-12(11)21-5-1-2-10(22)7-21/h3-4,6,10,22H,1-2,5,7-8H2,(H,19,23)/t10-/m0/s1
InChIKeyMRACWGRJRZIRLU-JTQLQIEISA-N
MW343.31 g/mol
LogP1.47
Rot. Bonds2

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

2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664069) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664069
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N3CCC[C@H](O)C3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(14-20-19-13(23)8-24-14)3-4-12(11)21-5-1-2-10(22)7-21/h3-4,6,10,22H,1-2,5,7-8H2,(H,19,23)/t10-/m0/s1
InChIKeyMRACWGRJRZIRLU-JTQLQIEISA-N
XLogP1.47
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
N-[(E)-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide
CID 87473394
N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoro-5-(hydroxymethyl)phenyl]methylideneamino]acetamide
CID 91516911
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664069) is 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(N3CCC[C@H](O)C3)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is MRACWGRJRZIRLU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)11-6-9(14-20-19-13(23)8-24-14)3-4-12(11)21-5-1-2-10(22)7-21/h3-4,6,10,22H,1-2,5,7-8H2,(H,19,23)/t10-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 343.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).