ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C25H26F3N3O3 — CID 26404168

IUPACethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C25H26F3N3O3/c1-2-33-23(32)24(16-18-7-6-10-20(15-18)25(26,27)28)11-13-31(14-12-24)17-21-29-22(30-34-21)19-8-4-3-5-9-19/h3-10,15H,2,11-14,16-17H2,1H3
InChIKeyTYIOZVUWKKUKSA-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.14
Rot. Bonds7

About ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 26404168) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID26404168
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Nameethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C25H26F3N3O3/c1-2-33-23(32)24(16-18-7-6-10-20(15-18)25(26,27)28)11-13-31(14-12-24)17-21-29-22(30-34-21)19-8-4-3-5-9-19/h3-10,15H,2,11-14,16-17H2,1H3
InChIKeyTYIOZVUWKKUKSA-UHFFFAOYSA-N
XLogP5.14
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25446091
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751
ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
CID 167956985
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25452008
2-(4-ethoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042474
[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771783
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 26404168) is ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is TYIOZVUWKKUKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-2-33-23(32)24(16-18-7-6-10-20(15-18)25(26,27)28)11-13-31(14-12-24)17-21-29-22(30-34-21)19-8-4-3-5-9-19/h3-10,15H,2,11-14,16-17H2,1H3.
What are the key properties of ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26404168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).