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

C22H23FN4O2 — CID 91890559

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c1-15-4-2-3-5-19(15)21(28)26-12-10-17(11-13-26)20-24-25-22(29)27(20)14-16-6-8-18(23)9-7-16/h2-9,17H,10-14H2,1H3,(H,25,29)
InChIKeyCZMXQENSXBNVCW-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.09
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890559) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890559
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c1-15-4-2-3-5-19(15)21(28)26-12-10-17(11-13-26)20-24-25-22(29)27(20)14-16-6-8-18(23)9-7-16/h2-9,17H,10-14H2,1H3,(H,25,29)
InChIKeyCZMXQENSXBNVCW-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890559) is 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is CZMXQENSXBNVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-4-2-3-5-19(15)21(28)26-12-10-17(11-13-26)20-24-25-22(29)27(20)14-16-6-8-18(23)9-7-16/h2-9,17H,10-14H2,1H3,(H,25,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-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 4-[(4-fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).