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

C21H24F3N3O4 — CID 42525541

IUPACethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)Cc2nonc2C)CC1
InChIInChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-6-4-5-7-16(15)21(22,23)24)8-10-27(11-9-20)18(28)12-17-14(2)25-31-26-17/h4-7H,3,8-13H2,1-2H3
InChIKeyBTXKJGMMXSISHR-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.35
Rot. Bonds6

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

ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42525541) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42525541
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Nameethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)Cc2nonc2C)CC1
InChIInChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-6-4-5-7-16(15)21(22,23)24)8-10-27(11-9-20)18(28)12-17-14(2)25-31-26-17/h4-7H,3,8-13H2,1-2H3
InChIKeyBTXKJGMMXSISHR-UHFFFAOYSA-N
XLogP3.35
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42525541) is ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)Cc2nonc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is BTXKJGMMXSISHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-6-4-5-7-16(15)21(22,23)24)8-10-27(11-9-20)18(28)12-17-14(2)25-31-26-17/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42525541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).