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

C22H23FN4O3 — CID 137299468

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-8-6-18(7-9-19)27-22(29)24-21(25-27)16-10-12-26(13-11-16)20(28)14-15-2-4-17(23)5-3-15/h2-9,16H,10-14H2,1H3,(H,24,25,29)
InChIKeyIZKLPKKZAPPRRM-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.66
Rot. Bonds5

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

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299468) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299468
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-8-6-18(7-9-19)27-22(29)24-21(25-27)16-10-12-26(13-11-16)20(28)14-15-2-4-17(23)5-3-15/h2-9,16H,10-14H2,1H3,(H,24,25,29)
InChIKeyIZKLPKKZAPPRRM-UHFFFAOYSA-N
XLogP2.66
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid (4-methoxy-phenyl)-amide
CID 1438062
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4062999
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
Piperidine-1,3-dicarboxylic acid 3-(2-fluoro-benzylamide) 1-[(4-methoxy-phenyl)-amide]
CID 24792420
4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3226971
2-(3-Fluorophenyl)-8-[2-(2-methoxyphenyl)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890989
2-(3-Fluorophenyl)-8-[3-(4-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891032
2-(3-Fluorophenyl)-8-[3-(3-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91906967
2-(4-methoxyphenyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134791206
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299435

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299468) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is IZKLPKKZAPPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-19-8-6-18(7-9-19)27-22(29)24-21(25-27)16-10-12-26(13-11-16)20(28)14-15-2-4-17(23)5-3-15/h2-9,16H,10-14H2,1H3,(H,24,25,29).
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 410.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).