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

C21H24F3N3O4 — CID 42214070

IUPACethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)Cc2nonc2C)CC1
InChIInChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-5-4-6-16(11-15)21(22,23)24)7-9-27(10-8-20)18(28)12-17-14(2)25-31-26-17/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyNCNISRLOJONFAX-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.35
Rot. Bonds6

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

ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42214070) 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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42214070
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Nameethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)Cc2nonc2C)CC1
InChIInChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-5-4-6-16(11-15)21(22,23)24)7-9-27(10-8-20)18(28)12-17-14(2)25-31-26-17/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyNCNISRLOJONFAX-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

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

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Related Compounds

Ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16188485
Ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16188665
methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate
CID 16668698
Ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42525541
N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide
CID 45221658
Ethyl 3-(2,4-difluorobenzyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinecarboxylate
CID 45231171
N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 25309718
N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 25309722
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate
CID 26327401
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate
CID 26327404
N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91768556
1-[(3R,4S)-3-[(4-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 129573673

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42214070) is ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)Cc2nonc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is NCNISRLOJONFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-3-30-19(29)20(13-15-5-4-6-16(11-15)21(22,23)24)7-9-27(10-8-20)18(28)12-17-14(2)25-31-26-17/h4-6,11H,3,7-10,12-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42214070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).