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

C22H22ClFN4O2 — CID 91890555

IUPAC3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-14-2-4-15(5-3-14)13-28-20(25-26-22(28)30)16-8-10-27(11-9-16)21(29)17-6-7-19(24)18(23)12-17/h2-7,12,16H,8-11,13H2,1H3,(H,26,30)
InChIKeyODTJJRDQZGXWFG-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.74
Rot. Bonds4

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

3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91890555) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91890555
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-14-2-4-15(5-3-14)13-28-20(25-26-22(28)30)16-8-10-27(11-9-16)21(29)17-6-7-19(24)18(23)12-17/h2-7,12,16H,8-11,13H2,1H3,(H,26,30)
InChIKeyODTJJRDQZGXWFG-UHFFFAOYSA-N
XLogP3.74
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91890555) is 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ODTJJRDQZGXWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-14-2-4-15(5-3-14)13-28-20(25-26-22(28)30)16-8-10-27(11-9-16)21(29)17-6-7-19(24)18(23)12-17/h2-7,12,16H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 428.90 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).