3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

C17H18F3N3O4 — CID 141466575

IUPAC3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-4-2-1-3-12(13)11-7-9-23(10-8-11)16-21-14(27-22-16)5-6-15(24)25/h1-4,11H,5-10H2,(H,24,25)
InChIKeyBRKUDMMNTWBYRL-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.37
Rot. Bonds6

About 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 141466575) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID141466575
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-4-2-1-3-12(13)11-7-9-23(10-8-11)16-21-14(27-22-16)5-6-15(24)25/h1-4,11H,5-10H2,(H,24,25)
InChIKeyBRKUDMMNTWBYRL-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid with MolForge

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Related Compounds

Tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 21098357
4-[3-[[4-(Trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 69513783
[2-[3-[4-[2-(Trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate
CID 141466546
tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 141466557
Ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate
CID 141466586
2-[3-[4-[2-(Trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 163795800
5-(1-Cyclopropylpiperidin-4-yl)-3-[[2-(difluoromethoxy)phenyl]methyl]-1,2,4-oxadiazole
CID 126808451
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 65408443
3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 65408829
3-[3-[(2-Methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500443

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 141466575) is 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1.
What is the InChIKey of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is BRKUDMMNTWBYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-4-2-1-3-12(13)11-7-9-23(10-8-11)16-21-14(27-22-16)5-6-15(24)25/h1-4,11H,5-10H2,(H,24,25).
What are the key properties of 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 385.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 141466575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).