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

C21H21F3N4O — CID 137299295

IUPAC2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccccc3C(F)(F)F)C2)nn1-c1ccccc1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)18-11-5-4-7-15(18)13-27-12-6-8-16(14-27)19-25-20(29)28(26-19)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12-14H2,(H,25,26,29)
InChIKeyIOABACOFZVPJJA-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.96
Rot. Bonds4

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

2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299295) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299295
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccccc3C(F)(F)F)C2)nn1-c1ccccc1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)18-11-5-4-7-15(18)13-27-12-6-8-16(14-27)19-25-20(29)28(26-19)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12-14H2,(H,25,26,29)
InChIKeyIOABACOFZVPJJA-UHFFFAOYSA-N
XLogP3.96
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299295) is 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCCN(Cc3ccccc3C(F)(F)F)C2)nn1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is IOABACOFZVPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)18-11-5-4-7-15(18)13-27-12-6-8-16(14-27)19-25-20(29)28(26-19)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12-14H2,(H,25,26,29).
What are the key properties of 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 402.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).