ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate

C17H19F3N4O3 — CID 142618184

IUPACethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3N4O3/c1-2-26-16(25)14-15(22-23-21-14)27-13-7-9-24(10-8-13)12-5-3-11(4-6-12)17(18,19)20/h3-6,13H,2,7-10H2,1H3,(H,21,22,23)
InChIKeyIUNLXSFMODXMDS-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate

ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate (PubChem CID 142618184) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate
PubChem CID142618184
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Nameethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3N4O3/c1-2-26-16(25)14-15(22-23-21-14)27-13-7-9-24(10-8-13)12-5-3-11(4-6-12)17(18,19)20/h3-6,13H,2,7-10H2,1H3,(H,21,22,23)
InChIKeyIUNLXSFMODXMDS-UHFFFAOYSA-N
XLogP3.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate (CID 142618184) is ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The InChIKey is IUNLXSFMODXMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-2-26-16(25)14-15(22-23-21-14)27-13-7-9-24(10-8-13)12-5-3-11(4-6-12)17(18,19)20/h3-6,13H,2,7-10H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 142618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).