ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C22H25F3N2O2 — CID 42293136

IUPACethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-2-29-20(28)21(15-17-7-3-4-9-19(17)22(23,24)25)10-13-27(14-11-21)16-18-8-5-6-12-26-18/h3-9,12H,2,10-11,13-16H2,1H3
InChIKeyGQHKFRGNOJWYAU-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.49
Rot. Bonds6

About ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42293136) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42293136
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Nameethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-2-29-20(28)21(15-17-7-3-4-9-19(17)22(23,24)25)10-13-27(14-11-21)16-18-8-5-6-12-26-18/h3-9,12H,2,10-11,13-16H2,1H3
InChIKeyGQHKFRGNOJWYAU-UHFFFAOYSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42293136) is ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccn2)CC1.
What is the InChIKey of ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is GQHKFRGNOJWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-2-29-20(28)21(15-17-7-3-4-9-19(17)22(23,24)25)10-13-27(14-11-21)16-18-8-5-6-12-26-18/h3-9,12H,2,10-11,13-16H2,1H3.
What are the key properties of ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42293136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).