ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C20H24F3N3O2 — CID 42458208

IUPACethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-17(15)20(21,22)23)8-11-26(12-9-19)14-16-7-10-24-25-16/h3-7,10H,2,8-9,11-14H2,1H3,(H,24,25)
InChIKeyVKIBBDMLNCDZHX-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.82
Rot. Bonds6

About ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42458208) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42458208
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nameethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-17(15)20(21,22)23)8-11-26(12-9-19)14-16-7-10-24-25-16/h3-7,10H,2,8-9,11-14H2,1H3,(H,24,25)
InChIKeyVKIBBDMLNCDZHX-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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Related Compounds

1-(5-p-Tolyl-1H-pyrazol-4-ylmethyl)-piperidine-4-carboxylic acid ethyl ester
CID 645562
ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 16187571
ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16189023
ethyl 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 16191139
ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
CID 16191558
ethyl 4-(2-phenylethyl)-1-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxylate
CID 16188923
ethyl (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
CID 16191045
ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)-4-piperidinecarboxylate
CID 16191119
ethyl 4-(cyclopropylmethyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
CID 16191209
ethyl 4-benzyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 16192232
ethyl 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylate
CID 16192519
ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42464815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42458208) is ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is VKIBBDMLNCDZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-17(15)20(21,22)23)8-11-26(12-9-19)14-16-7-10-24-25-16/h3-7,10H,2,8-9,11-14H2,1H3,(H,24,25).
What are the key properties of ethyl 1-(1H-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-(1H-pyrazol-5-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-pyrazol-5-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42458208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).