3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C21H20ClFN4O2 — CID 91890713

IUPAC3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-13-5-7-15(8-6-13)27-19(24-25-21(27)29)14-9-11-26(12-10-14)20(28)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,25,29)
InChIKeyASFOMGOLWZUZKI-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.68
Rot. Bonds3

About 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890713) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890713
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-13-5-7-15(8-6-13)27-19(24-25-21(27)29)14-9-11-26(12-10-14)20(28)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,25,29)
InChIKeyASFOMGOLWZUZKI-UHFFFAOYSA-N
XLogP3.68
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

US10189819, Example 109
CID 138403919
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
2-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299353
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299490
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
3-{1-[2-(3-Fluorophenyl)acetyl]piperidin-4-YL}-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890696
5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890698
2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299362

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890713) is 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ASFOMGOLWZUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-13-5-7-15(8-6-13)27-19(24-25-21(27)29)14-9-11-26(12-10-14)20(28)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,25,29).
What are the key properties of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 414.87 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).