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

C22H23FN4O2 — CID 137291219

IUPAC2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H23FN4O2/c23-19-8-6-16(7-9-19)14-20(28)26-12-10-18(11-13-26)21-24-22(29)27(25-21)15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,24,25,29)
InChIKeyLKRCBATUFLPZOV-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.71
Rot. Bonds5

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

2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137291219) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137291219
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H23FN4O2/c23-19-8-6-16(7-9-19)14-20(28)26-12-10-18(11-13-26)21-24-22(29)27(25-21)15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,24,25,29)
InChIKeyLKRCBATUFLPZOV-UHFFFAOYSA-N
XLogP2.71
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3,5-difluorobenzoyl)-4-piperidyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920084
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
2-benzyl-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299549
2-benzyl-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299559
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809882
5-{1-[(4-chlorophenyl)acetyl]piperidin-4-yl}-4-(4-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810074
5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91810096
5-(1-benzoylpiperidin-4-yl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299390
N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
CID 56713233
4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947
4-cyclopropyl-3-(1-(2-(4-fluorophenyl)acetyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167670
5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809881

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137291219) is 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1ccc(F)cc1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is LKRCBATUFLPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-19-8-6-16(7-9-19)14-20(28)26-12-10-18(11-13-26)21-24-22(29)27(25-21)15-17-4-2-1-3-5-17/h1-9,18H,10-15H2,(H,24,25,29).
What are the key properties of 2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 394.45 g/mol, XLogP of 2.71, 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-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).