3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

C16H17F5N4O — CID 154663846

IUPAC3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F5N4O/c1-24-9-13(26)22-23-14(24)10-2-3-12(11(8-10)16(19,20)21)25-6-4-15(17,18)5-7-25/h2-3,8H,4-7,9H2,1H3,(H,22,26)
InChIKeyTXXLGBIVTTUUOK-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.66
Rot. Bonds2

About 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (PubChem CID 154663846) has the molecular formula C16H17F5N4O and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
PubChem CID154663846
Molecular FormulaC16H17F5N4O
Molecular Weight376.33 g/mol
Exact Mass376.13
IUPAC Name3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F5N4O/c1-24-9-13(26)22-23-14(24)10-2-3-12(11(8-10)16(19,20)21)25-6-4-15(17,18)5-7-25/h2-3,8H,4-7,9H2,1H3,(H,22,26)
InChIKeyTXXLGBIVTTUUOK-UHFFFAOYSA-N
XLogP2.66
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473741
3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663873
3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663951
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 58404482
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463002
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4,4-dimethylpiperidine
CID 107082943
3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137465193
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
CID 107083242

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (CID 154663846) is 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is CN1CC(=O)NN=C1c1ccc(N2CCC(F)(F)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is TXXLGBIVTTUUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N4O/c1-24-9-13(26)22-23-14(24)10-2-3-12(11(8-10)16(19,20)21)25-6-4-15(17,18)5-7-25/h2-3,8H,4-7,9H2,1H3,(H,22,26).
What are the key properties of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 376.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 154663846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).