1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C14H13ClF3N3O3 — CID 119904970

IUPAC1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)C1
InChIInChI=1S/C14H12F3N3O3.ClH/c15-9-3-8(4-10(16)12(9)17)13-18-11(23-19-13)6-20-2-1-7(5-20)14(21)22;/h3-4,7H,1-2,5-6H2,(H,21,22);1H
InChIKeyYDFYPGILWCDVTB-UHFFFAOYSA-N
MW363.72 g/mol
LogP2.48
Rot. Bonds4

About 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904970) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904970
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)C1
InChIInChI=1S/C14H12F3N3O3.ClH/c15-9-3-8(4-10(16)12(9)17)13-18-11(23-19-13)6-20-2-1-7(5-20)14(21)22;/h3-4,7H,1-2,5-6H2,(H,21,22);1H
InChIKeyYDFYPGILWCDVTB-UHFFFAOYSA-N
XLogP2.48
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride 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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344981
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 38115046
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 56686775
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929133
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
N-(2,4-difluorophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38151883
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 38151397

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904970) is 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)C1.
What is the InChIKey of 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is YDFYPGILWCDVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3.ClH/c15-9-3-8(4-10(16)12(9)17)13-18-11(23-19-13)6-20-2-1-7(5-20)14(21)22;/h3-4,7H,1-2,5-6H2,(H,21,22);1H.
What are the key properties of 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 363.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).