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

C22H23FN4O2 — CID 91890696

IUPAC3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)Cc4cccc(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O2/c1-15-5-7-19(8-6-15)27-21(24-25-22(27)29)17-9-11-26(12-10-17)20(28)14-16-3-2-4-18(23)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29)
InChIKeyVSMBXKIXODENTQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.96
Rot. Bonds4

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

3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890696) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890696
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)Cc4cccc(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O2/c1-15-5-7-19(8-6-15)27-21(24-25-22(27)29)17-9-11-26(12-10-17)20(28)14-16-3-2-4-18(23)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29)
InChIKeyVSMBXKIXODENTQ-UHFFFAOYSA-N
XLogP2.96
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide
CID 67355220
5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-4-{4'-[(dimethylamino)methyl]-4-biphenylyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 68260956
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
5-{1-[(3-fluorophenyl)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809818
3-[1-(2-Chloro-4-fluorobenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906945
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493
N-benzyl-4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71793141
5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809895
3-[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890666
3-[1-(3-Fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890672

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890696) is 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)Cc4cccc(F)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VSMBXKIXODENTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-5-7-19(8-6-15)27-21(24-25-22(27)29)17-9-11-26(12-10-17)20(28)14-16-3-2-4-18(23)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29).
What are the key properties of 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 394.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).