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

C22H23FN4O2 — CID 91809881

IUPAC3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccccc4F)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O2/c1-15-6-8-16(9-7-15)14-27-20(24-25-22(27)29)17-10-12-26(13-11-17)21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,25,29)
InChIKeyYASPXTXUQYKQRK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.09
Rot. Bonds4

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

3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91809881) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91809881
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccccc4F)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O2/c1-15-6-8-16(9-7-15)14-27-20(24-25-22(27)29)17-10-12-26(13-11-17)21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,25,29)
InChIKeyYASPXTXUQYKQRK-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2378215
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890555
5-[1-(3,5-difluorobenzoyl)-4-piperidyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920084
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-(3,4-difluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809895
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
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-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91809881) is 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4ccccc4F)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YASPXTXUQYKQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-6-8-16(9-7-15)14-27-20(24-25-22(27)29)17-10-12-26(13-11-17)21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,25,29).
What are the key properties of 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 394.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).