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

C22H22ClFN4O3 — CID 91810143

IUPAC3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4cc(Cl)ccc4F)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H22ClFN4O3/c1-31-17-5-2-14(3-6-17)13-28-20(25-26-22(28)30)15-8-10-27(11-9-15)21(29)18-12-16(23)4-7-19(18)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,30)
InChIKeyRAUMZHWNFRSVIN-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.44
Rot. Bonds5

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

3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810143) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810143
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4cc(Cl)ccc4F)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H22ClFN4O3/c1-31-17-5-2-14(3-6-17)13-28-20(25-26-22(28)30)15-8-10-27(11-9-15)21(29)18-12-16(23)4-7-19(18)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,30)
InChIKeyRAUMZHWNFRSVIN-UHFFFAOYSA-N
XLogP3.44
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810143) is 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)c4cc(Cl)ccc4F)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RAUMZHWNFRSVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-31-17-5-2-14(3-6-17)13-28-20(25-26-22(28)30)15-8-10-27(11-9-15)21(29)18-12-16(23)4-7-19(18)24/h2-7,12,15H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 444.89 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).