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

C17H18F4N4O3 — CID 122268609

IUPAC2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3
InChIKeyOVHUJLJNJAVRJZ-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.98
Rot. Bonds4

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

2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268609) has the molecular formula C17H18F4N4O3 and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268609
Molecular FormulaC17H18F4N4O3
Molecular Weight402.35 g/mol
Exact Mass402.13
IUPAC Name2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3
InChIKeyOVHUJLJNJAVRJZ-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-(4-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-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122244890
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
cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 122268759
4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268617
N-(4-ethoxyphenyl)-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide
CID 122268803
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
methyl N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]carbamate
CID 110822979
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127092
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 155941561

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268609) is 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2-(4-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)COc3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is OVHUJLJNJAVRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O3/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[2-(4-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-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).