2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C22H23F3N4O — CID 137299284

IUPAC2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-8-6-17(7-9-19)14-28-12-10-18(11-13-28)20-26-21(30)29(27-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,26,27,30)
InChIKeyVGYGDIUDZSDBRW-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.02
Rot. Bonds5

About 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299284) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299284
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)19-8-6-17(7-9-19)14-28-12-10-18(11-13-28)20-26-21(30)29(27-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,26,27,30)
InChIKeyVGYGDIUDZSDBRW-UHFFFAOYSA-N
XLogP4.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 24950022
1-N,4-N-dibenzyl-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271758
4-benzyl-2-[(2S)-2-methylbutyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56720642
4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947
4-benzyl-2-(cyclopropylmethyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56865086
4-Benzyl-5-piperidin-4-yl-2-propyl-1,2,4-triazol-3-one
CID 56875815
4-Benzyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820414
2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137291219
2-benzyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299269
2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299315
2-benzyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299458
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299478

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299284) is 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is VGYGDIUDZSDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)19-8-6-17(7-9-19)14-28-12-10-18(11-13-28)20-26-21(30)29(27-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,26,27,30).
What are the key properties of 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 416.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).