4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid

C19H23FN4O6 — CID 140545311

IUPAC4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid
SMILESO=C(NCCCO)c1ccc(-c2noc(COC3CCN(C(=O)O)CC3)n2)cc1F
InChIInChI=1S/C19H23FN4O6/c20-15-10-12(2-3-14(15)18(26)21-6-1-9-25)17-22-16(30-23-17)11-29-13-4-7-24(8-5-13)19(27)28/h2-3,10,13,25H,1,4-9,11H2,(H,21,26)(H,27,28)
InChIKeySTHROWIMIIAAPG-UHFFFAOYSA-N
MW422.41 g/mol
LogP1.65
Rot. Bonds8

About 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid

4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 140545311) has the molecular formula C19H23FN4O6 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID140545311
Molecular FormulaC19H23FN4O6
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid
SMILESO=C(NCCCO)c1ccc(-c2noc(COC3CCN(C(=O)O)CC3)n2)cc1F
InChIInChI=1S/C19H23FN4O6/c20-15-10-12(2-3-14(15)18(26)21-6-1-9-25)17-22-16(30-23-17)11-29-13-4-7-24(8-5-13)19(27)28/h2-3,10,13,25H,1,4-9,11H2,(H,21,26)(H,27,28)
InChIKeySTHROWIMIIAAPG-UHFFFAOYSA-N
XLogP1.65
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 53492681
4-[[3-(2-methoxypyrimidin-5-yl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid
CID 68785103
(2,4-difluorophenyl)-[4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidin-1-yl]methanone
CID 163339027
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
2,2-dimethyl-1-[4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]propan-1-one
CID 11175343
tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 163338624
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
2,3,4-trifluoro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 110323311
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645582
pentyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate
CID 11749160

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid (CID 140545311) is 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid is O=C(NCCCO)c1ccc(-c2noc(COC3CCN(C(=O)O)CC3)n2)cc1F.
What is the InChIKey of 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is STHROWIMIIAAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O6/c20-15-10-12(2-3-14(15)18(26)21-6-1-9-25)17-22-16(30-23-17)11-29-13-4-7-24(8-5-13)19(27)28/h2-3,10,13,25H,1,4-9,11H2,(H,21,26)(H,27,28).
What are the key properties of 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid?
4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 140545311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).