3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid

C19H23F2N3O4 — CID 123848208

IUPAC3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
SMILESCOCCc1noc(C2CC(c3ccc(CC(F)F)cc3)CN(C(=O)O)C2)n1
InChIInChI=1S/C19H23F2N3O4/c1-27-7-6-17-22-18(28-23-17)15-9-14(10-24(11-15)19(25)26)13-4-2-12(3-5-13)8-16(20)21/h2-5,14-16H,6-11H2,1H3,(H,25,26)
InChIKeyACTWOKNNBVKAHX-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.32
Rot. Bonds7

About 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid

3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid (PubChem CID 123848208) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
PubChem CID123848208
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
SMILESCOCCc1noc(C2CC(c3ccc(CC(F)F)cc3)CN(C(=O)O)C2)n1
InChIInChI=1S/C19H23F2N3O4/c1-27-7-6-17-22-18(28-23-17)15-9-14(10-24(11-15)19(25)26)13-4-2-12(3-5-13)8-16(20)21/h2-5,14-16H,6-11H2,1H3,(H,25,26)
InChIKeyACTWOKNNBVKAHX-UHFFFAOYSA-N
XLogP3.32
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68774356
[3-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanol
CID 90748598
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 66890134
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
CID 68761386
[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 58116520
3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 87577351
(3R)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 125438766
1,3-benzodioxol-5-yl-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 70715745

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid (CID 123848208) is 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid is COCCc1noc(C2CC(c3ccc(CC(F)F)cc3)CN(C(=O)O)C2)n1.
What is the InChIKey of 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The InChIKey is ACTWOKNNBVKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-27-7-6-17-22-18(28-23-17)15-9-14(10-24(11-15)19(25)26)13-4-2-12(3-5-13)8-16(20)21/h2-5,14-16H,6-11H2,1H3,(H,25,26).
What are the key properties of 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123848208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).