ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate

C21H24F3N3O3 — CID 66973344

IUPACethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)c1
InChIInChI=1S/C21H24F3N3O3/c1-3-30-20(29)17-6-4-5-16(12-17)15-7-9-26(10-8-15)19(28)13-27-14(2)11-18(25-27)21(22,23)24/h4-6,11-12,15H,3,7-10,13H2,1-2H3
InChIKeyLLVRVPQCWFEYIE-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate

ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate (PubChem CID 66973344) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate
PubChem CID66973344
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nameethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)c1
InChIInChI=1S/C21H24F3N3O3/c1-3-30-20(29)17-6-4-5-16(12-17)15-7-9-26(10-8-15)19(28)13-27-14(2)11-18(25-27)21(22,23)24/h4-6,11-12,15H,3,7-10,13H2,1-2H3
InChIKeyLLVRVPQCWFEYIE-UHFFFAOYSA-N
XLogP3.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate?
The IUPAC name of ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate (CID 66973344) is ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate?
The canonical SMILES for ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate is CCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)c1.
What is the InChIKey of ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate?
The InChIKey is LLVRVPQCWFEYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-3-30-20(29)17-6-4-5-16(12-17)15-7-9-26(10-8-15)19(28)13-27-14(2)11-18(25-27)21(22,23)24/h4-6,11-12,15H,3,7-10,13H2,1-2H3.
What are the key properties of ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate?
ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate has a molecular weight of 423.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 66973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).