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

C22H23FN4O2 — CID 91890571

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-3-2-4-18(13-15)21(28)26-11-9-17(10-12-26)20-24-25-22(29)27(20)14-16-5-7-19(23)8-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29)
InChIKeyIFVLGSXSSWOEQW-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.09
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890571) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890571
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-3-2-4-18(13-15)21(28)26-11-9-17(10-12-26)20-24-25-22(29)27(20)14-16-5-7-19(23)8-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29)
InChIKeyIFVLGSXSSWOEQW-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-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890571) is 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is IFVLGSXSSWOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-3-2-4-18(13-15)21(28)26-11-9-17(10-12-26)20-24-25-22(29)27(20)14-16-5-7-19(23)8-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,25,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(3-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-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).