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

C23H24F3N3O3 — CID 25446091

IUPACethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C23H24F3N3O3/c1-2-31-21(30)22(14-16-4-3-5-18(12-16)23(24,25)26)8-10-29(11-9-22)15-17-6-7-19-20(13-17)28-32-27-19/h3-7,12-13H,2,8-11,14-15H2,1H3
InChIKeyGRBKULBMLFSMOH-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 25446091) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID25446091
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Nameethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C23H24F3N3O3/c1-2-31-21(30)22(14-16-4-3-5-18(12-16)23(24,25)26)8-10-29(11-9-22)15-17-6-7-19-20(13-17)28-32-27-19/h3-7,12-13H,2,8-11,14-15H2,1H3
InChIKeyGRBKULBMLFSMOH-UHFFFAOYSA-N
XLogP4.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 26404168
ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25452008
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42462685
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
ethyl 1-[(3-hydroxyphenyl)methyl]-4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 95853617
ethyl 1-[(2-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25455542
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398294
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 25446091) is ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3nonc3c2)CC1.
What is the InChIKey of ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is GRBKULBMLFSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-2-31-21(30)22(14-16-4-3-5-18(12-16)23(24,25)26)8-10-29(11-9-22)15-17-6-7-19-20(13-17)28-32-27-19/h3-7,12-13H,2,8-11,14-15H2,1H3.
What are the key properties of ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25446091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).