5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid

C17H16F3N3O4 — CID 122118265

IUPAC5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H16F3N3O4/c1-9-6-12(15(25)26)8-23(7-9)14(24)11-4-2-10(3-5-11)13-21-16(27-22-13)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,25,26)
InChIKeyIKQXXQDISMSGGN-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.94
Rot. Bonds3

About 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid

5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 122118265) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
PubChem CID122118265
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H16F3N3O4/c1-9-6-12(15(25)26)8-23(7-9)14(24)11-4-2-10(3-5-11)13-21-16(27-22-13)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,25,26)
InChIKeyIKQXXQDISMSGGN-UHFFFAOYSA-N
XLogP2.94
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
cis-(1R,3S)-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677738
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
(4-methoxyiminopiperidin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 137451002
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461624
[(5R,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 99805458
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777425
pyridin-4-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461516
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid (CID 122118265) is 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is IKQXXQDISMSGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-9-6-12(15(25)26)8-23(7-9)14(24)11-4-2-10(3-5-11)13-21-16(27-22-13)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,25,26).
What are the key properties of 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid?
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).