2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one

C21H20F2N4O2 — CID 137299292

IUPAC2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H20F2N4O2/c22-16-5-3-14(4-6-16)12-19(28)26-11-1-2-15(13-26)20-24-21(29)27(25-20)18-9-7-17(23)8-10-18/h3-10,15H,1-2,11-13H2,(H,24,25,29)
InChIKeyJTOWROSURFRZGA-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one

2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299292) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299292
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C21H20F2N4O2/c22-16-5-3-14(4-6-16)12-19(28)26-11-1-2-15(13-26)20-24-21(29)27(25-20)18-9-7-17(23)8-10-18/h3-10,15H,1-2,11-13H2,(H,24,25,29)
InChIKeyJTOWROSURFRZGA-UHFFFAOYSA-N
XLogP2.79
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299292) is 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1ccc(F)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is JTOWROSURFRZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-16-5-3-14(4-6-16)12-19(28)26-11-1-2-15(13-26)20-24-21(29)27(25-20)18-9-7-17(23)8-10-18/h3-10,15H,1-2,11-13H2,(H,24,25,29).
What are the key properties of 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 398.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).