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

C19H25FN4O2 — CID 91909419

IUPAC5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)Cc3cccc(F)c3)CC2)nn(C)c1=O
InChIInChI=1S/C19H25FN4O2/c1-13(2)24-18(21-22(3)19(24)26)15-7-9-23(10-8-15)17(25)12-14-5-4-6-16(20)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3
InChIKeyFTJLRNXPHXFATL-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.25
Rot. Bonds4

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

5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91909419) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID91909419
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)Cc3cccc(F)c3)CC2)nn(C)c1=O
InChIInChI=1S/C19H25FN4O2/c1-13(2)24-18(21-22(3)19(24)26)15-7-9-23(10-8-15)17(25)12-14-5-4-6-16(20)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3
InChIKeyFTJLRNXPHXFATL-UHFFFAOYSA-N
XLogP2.25
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91909419) is 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCN(C(=O)Cc3cccc(F)c3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is FTJLRNXPHXFATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-13(2)24-18(21-22(3)19(24)26)15-7-9-23(10-8-15)17(25)12-14-5-4-6-16(20)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3.
What are the key properties of 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 360.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91909419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).