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

C26H27F3N4O2 — CID 135872403

IUPAC6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)21-8-4-7-20(16-21)17-23-30-25(35)22(31-32-23)9-10-24(34)33-13-11-19(12-14-33)15-18-5-2-1-3-6-18/h1-8,16,19H,9-15,17H2,(H,30,32,35)
InChIKeyWCJYRBRRNOSMLB-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.19
Rot. Bonds7

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

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872403) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
PubChem CID135872403
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H27F3N4O2/c27-26(28,29)21-8-4-7-20(16-21)17-23-30-25(35)22(31-32-23)9-10-24(34)33-13-11-19(12-14-33)15-18-5-2-1-3-6-18/h1-8,16,19H,9-15,17H2,(H,30,32,35)
InChIKeyWCJYRBRRNOSMLB-UHFFFAOYSA-N
XLogP4.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872406
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 135871942
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661086
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyrido[2,1-c][1,2,4]triazin-4-one
CID 75490177
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 51343487
1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 25372606
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872395
2-(4-benzylpiperidine-1-carbonyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077340
1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876910
(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122314
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (CID 135872403) is 6-[3-(4-benzylpiperidin-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-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WCJYRBRRNOSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c27-26(28,29)21-8-4-7-20(16-21)17-23-30-25(35)22(31-32-23)9-10-24(34)33-13-11-19(12-14-33)15-18-5-2-1-3-6-18/h1-8,16,19H,9-15,17H2,(H,30,32,35).
What are the key properties of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 484.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).