6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

C20H23F3N4O2 — CID 135868914

IUPAC6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)[nH]c2=O)CC1
InChIInChI=1S/C20H23F3N4O2/c1-13-7-9-27(10-8-13)18(28)6-5-16-19(29)24-17(26-25-16)12-14-3-2-4-15(11-14)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3,(H,24,26,29)
InChIKeyQVWZEJJSZUBBIG-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.97
Rot. Bonds5

About 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868914) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
PubChem CID135868914
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)[nH]c2=O)CC1
InChIInChI=1S/C20H23F3N4O2/c1-13-7-9-27(10-8-13)18(28)6-5-16-19(29)24-17(26-25-16)12-14-3-2-4-15(11-14)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3,(H,24,26,29)
InChIKeyQVWZEJJSZUBBIG-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859485
3-(3-Fluorophenyl)-6-[3-oxo-3-(piperidin-1-YL)propyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135859637
N-cyclohexyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135868765
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135868910
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
3-(3-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868951
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872208
6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872209
N-methyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872214
N-methyl-3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872323
N-cyclopentyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 156601809
3-(Difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721217

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (CID 135868914) is 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is CC1CCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)[nH]c2=O)CC1.
What is the InChIKey of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QVWZEJJSZUBBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-13-7-9-27(10-8-13)18(28)6-5-16-19(29)24-17(26-25-16)12-14-3-2-4-15(11-14)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3,(H,24,26,29).
What are the key properties of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 408.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).