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

C20H24F3N3O2 — CID 26402300

IUPACethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-16(15)20(21,22)23)7-11-26(12-8-19)14-17-24-9-10-25-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,24,25)
InChIKeyLWXWMTKRAMPAAJ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.82
Rot. Bonds6

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

ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 26402300) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID26402300
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nameethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-16(15)20(21,22)23)7-11-26(12-8-19)14-17-24-9-10-25-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,24,25)
InChIKeyLWXWMTKRAMPAAJ-UHFFFAOYSA-N
XLogP3.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 26402300) is ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is LWXWMTKRAMPAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-16(15)20(21,22)23)7-11-26(12-8-19)14-17-24-9-10-25-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,24,25).
What are the key properties of ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-imidazol-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26402300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).