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

C22H23F3N4 — CID 162364883

IUPAC4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H23F3N4/c23-22(24,25)19-8-6-18(7-9-19)21-26-20(27-28-21)15-29-12-10-17(11-13-29)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,26,27,28)
InChIKeyLJNRAQHUBQEUJM-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.95
Rot. Bonds5

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

4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine (PubChem CID 162364883) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
PubChem CID162364883
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H23F3N4/c23-22(24,25)19-8-6-18(7-9-19)21-26-20(27-28-21)15-29-12-10-17(11-13-29)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,26,27,28)
InChIKeyLJNRAQHUBQEUJM-UHFFFAOYSA-N
XLogP4.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The IUPAC name of 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine (CID 162364883) is 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine is FC(F)(F)c1ccc(-c2n[nH]c(CN3CCC(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The InChIKey is LJNRAQHUBQEUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4/c23-22(24,25)19-8-6-18(7-9-19)21-26-20(27-28-21)15-29-12-10-17(11-13-29)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,26,27,28).
What are the key properties of 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine?
4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine has a molecular weight of 400.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine is sourced from PubChem (CID 162364883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).