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

C23H27FN4O — CID 121118274

IUPAC2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27FN4O/c1-2-27-22(25-28(23(27)29)17-18-6-4-3-5-7-18)20-12-14-26(15-13-20)16-19-8-10-21(24)11-9-19/h3-11,20H,2,12-17H2,1H3
InChIKeyROYKICSZBLQQKK-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.63
Rot. Bonds6

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

2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121118274) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121118274
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H27FN4O/c1-2-27-22(25-28(23(27)29)17-18-6-4-3-5-7-18)20-12-14-26(15-13-20)16-19-8-10-21(24)11-9-19/h3-11,20H,2,12-17H2,1H3
InChIKeyROYKICSZBLQQKK-UHFFFAOYSA-N
XLogP3.63
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121118274) is 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(Cc3ccc(F)cc3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is ROYKICSZBLQQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-2-27-22(25-28(23(27)29)17-18-6-4-3-5-7-18)20-12-14-26(15-13-20)16-19-8-10-21(24)11-9-19/h3-11,20H,2,12-17H2,1H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 394.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121118274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).