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

C19H22F3N3O4 — CID 141466586

IUPACethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C19H22F3N3O4/c1-2-27-17(26)8-7-16-23-18(24-29-16)25-11-9-13(10-12-25)14-5-3-4-6-15(14)28-19(20,21)22/h3-6,13H,2,7-12H2,1H3
InChIKeyPFCIHKQWNIBACM-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 141466586) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID141466586
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Nameethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C19H22F3N3O4/c1-2-27-17(26)8-7-16-23-18(24-29-16)25-11-9-13(10-12-25)14-5-3-4-6-15(14)28-19(20,21)22/h3-6,13H,2,7-12H2,1H3
InChIKeyPFCIHKQWNIBACM-UHFFFAOYSA-N
XLogP3.85
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate 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
Tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 58116493
Butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 68792696
4-[3-[[4-(Trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 69513783
methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
CID 70819244
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
CID 70819496
Methyl 2-[2-fluoro-4-[2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]oxyethoxy]phenyl]acetate
CID 89983839
[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
3-[3-[4-[2-(Trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 141466575
2-[3-[4-[2-(Trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 163795800
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 52373302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate (CID 141466586) is ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)CCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1.
What is the InChIKey of ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is PFCIHKQWNIBACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-2-27-17(26)8-7-16-23-18(24-29-16)25-11-9-13(10-12-25)14-5-3-4-6-15(14)28-19(20,21)22/h3-6,13H,2,7-12H2,1H3.
What are the key properties of ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 413.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 141466586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).