ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate

C18H18F6N4O3 — CID 59356393

IUPACethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F6N4O3/c1-2-30-16(29)28-15(9-13(26-28)18(22,23)24)31-12-5-7-27(8-6-12)14-4-3-11(10-25-14)17(19,20)21/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyKVQXYBKQDVTDTK-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.37
Rot. Bonds4

About ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate

ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate (PubChem CID 59356393) has the molecular formula C18H18F6N4O3 and a molecular weight of 452.36 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate
PubChem CID59356393
Molecular FormulaC18H18F6N4O3
Molecular Weight452.36 g/mol
Exact Mass452.13
IUPAC Nameethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F6N4O3/c1-2-30-16(29)28-15(9-13(26-28)18(22,23)24)31-12-5-7-27(8-6-12)14-4-3-11(10-25-14)17(19,20)21/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyKVQXYBKQDVTDTK-UHFFFAOYSA-N
XLogP4.37
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate?
The IUPAC name of ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate (CID 59356393) is ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate is CCOC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate?
The InChIKey is KVQXYBKQDVTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O3/c1-2-30-16(29)28-15(9-13(26-28)18(22,23)24)31-12-5-7-27(8-6-12)14-4-3-11(10-25-14)17(19,20)21/h3-4,9-10,12H,2,5-8H2,1H3.
What are the key properties of ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate?
ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate has a molecular weight of 452.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate is sourced from PubChem (CID 59356393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).