ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C23H30F3N3O2 — CID 26392975

IUPACethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cn(CC)nc2C)CC1
InChIInChI=1S/C23H30F3N3O2/c1-4-29-16-19(17(3)27-29)15-28-11-9-22(10-12-28,21(30)31-5-2)14-18-7-6-8-20(13-18)23(24,25)26/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3
InChIKeyDVSJEOODZGOWIM-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.62
Rot. Bonds7

About ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 26392975) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID26392975
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Nameethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cn(CC)nc2C)CC1
InChIInChI=1S/C23H30F3N3O2/c1-4-29-16-19(17(3)27-29)15-28-11-9-22(10-12-28,21(30)31-5-2)14-18-7-6-8-20(13-18)23(24,25)26/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3
InChIKeyDVSJEOODZGOWIM-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 26392975) is ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cn(CC)nc2C)CC1.
What is the InChIKey of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is DVSJEOODZGOWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-4-29-16-19(17(3)27-29)15-28-11-9-22(10-12-28,21(30)31-5-2)14-18-7-6-8-20(13-18)23(24,25)26/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3.
What are the key properties of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26392975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).