benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C26H30F3NO5 — CID 18925454

IUPACbenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H30F3NO5/c1-24(2,3)35-22(31)18-34-25(20-10-7-11-21(16-20)26(27,28)29)12-14-30(15-13-25)23(32)33-17-19-8-5-4-6-9-19/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyVWPXRPMDNJWXPQ-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.69
Rot. Bonds6

About benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 18925454) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 g/mol. Its IUPAC name is benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID18925454
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H30F3NO5/c1-24(2,3)35-22(31)18-34-25(20-10-7-11-21(16-20)26(27,28)29)12-14-30(15-13-25)23(32)33-17-19-8-5-4-6-9-19/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyVWPXRPMDNJWXPQ-UHFFFAOYSA-N
XLogP5.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Propiverine
CID 4942
Propiverine Hydrochloride
CID 441412
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
Methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate
CID 19084711
[4-(3-Benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride
CID 12542612
Ethyl 4-phenyl-4-phenylmethoxypiperidine-1-carboxylate
CID 12542659
tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate
CID 135001668
[2,3-Difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6733966
(3,5-Dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735276
[4-Fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735708
(2,4-Dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6735787

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 18925454) is benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)COC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is VWPXRPMDNJWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO5/c1-24(2,3)35-22(31)18-34-25(20-10-7-11-21(16-20)26(27,28)29)12-14-30(15-13-25)23(32)33-17-19-8-5-4-6-9-19/h4-11,16H,12-15,17-18H2,1-3H3.
What are the key properties of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 18925454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).