5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H17F3N4O3 — CID 154664266

IUPAC5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1cnc(N2CCC(C)(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O3/c1-8-11(20-21-13(23)25-8)9-5-10(15(16,17)18)12(19-6-9)22-4-3-14(2,24)7-22/h5-6,8,24H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyWXDAUAYRQMTZBA-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.89
Rot. Bonds2

About 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154664266) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154664266
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1cnc(N2CCC(C)(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O3/c1-8-11(20-21-13(23)25-8)9-5-10(15(16,17)18)12(19-6-9)22-4-3-14(2,24)7-22/h5-6,8,24H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyWXDAUAYRQMTZBA-UHFFFAOYSA-N
XLogP1.89
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463002
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663938
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103725154
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 155026012
tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 115871414
5-(3-hydroxyphenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 86165594
1-(5-bromo-3-fluoro-2-pyridinyl)-3-methylpyrrolidin-3-ol
CID 104924643
1-(5-chloro-3-fluoro-2-pyridinyl)-3-methylpyrrolidin-3-ol
CID 103738622
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154664266) is 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1OC(=O)NN=C1c1cnc(N2CCC(C)(O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is WXDAUAYRQMTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-8-11(20-21-13(23)25-8)9-5-10(15(16,17)18)12(19-6-9)22-4-3-14(2,24)7-22/h5-6,8,24H,3-4,7H2,1-2H3,(H,21,23).
What are the key properties of 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 358.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154664266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).