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

C17H18F4N4O3 — CID 122244890

IUPAC2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccccc3F)CC2)c1=O
InChIInChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)11-6-8-24(9-7-11)14(26)10-28-13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3
InChIKeyFQEPIAWEYPUGPF-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.98
Rot. Bonds4

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

2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122244890) has the molecular formula C17H18F4N4O3 and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122244890
Molecular FormulaC17H18F4N4O3
Molecular Weight402.35 g/mol
Exact Mass402.13
IUPAC Name2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccccc3F)CC2)c1=O
InChIInChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)11-6-8-24(9-7-11)14(26)10-28-13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3
InChIKeyFQEPIAWEYPUGPF-UHFFFAOYSA-N
XLogP1.98
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268609
2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268504
4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268617
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570
cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 122268759
2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124727622
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549
4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268719
4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161723
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 122268596
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268852

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122244890) is 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccccc3F)CC2)c1=O.
What is the InChIKey of 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is FQEPIAWEYPUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)11-6-8-24(9-7-11)14(26)10-28-13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 402.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122244890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).