tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

C20H23F3N4O4 — CID 155568284

IUPACtert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C20H23F3N4O4/c1-19(2,3)31-18(29)26-10-8-15(9-11-26)30-17(28)16-12-27(25-24-16)14-6-4-13(5-7-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3
InChIKeyLZETYGIYWRCKNU-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155568284) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155568284
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIInChI=1S/C20H23F3N4O4/c1-19(2,3)31-18(29)26-10-8-15(9-11-26)30-17(28)16-12-27(25-24-16)14-6-4-13(5-7-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3
InChIKeyLZETYGIYWRCKNU-UHFFFAOYSA-N
XLogP3.84
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155568284) is tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is LZETYGIYWRCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-19(2,3)31-18(29)26-10-8-15(9-11-26)30-17(28)16-12-27(25-24-16)14-6-4-13(5-7-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 440.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).