tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

C20H22ClF3N4O4 — CID 155528272

IUPACtert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-19(2,3)32-18(30)27-8-6-13(7-9-27)31-17(29)16-11-28(26-25-16)12-4-5-15(21)14(10-12)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyJHHOIHKLPIGFEK-UHFFFAOYSA-N
MW474.87 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155528272) has the molecular formula C20H22ClF3N4O4 and a molecular weight of 474.87 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155528272
Molecular FormulaC20H22ClF3N4O4
Molecular Weight474.87 g/mol
Exact Mass474.13
IUPAC Nametert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-19(2,3)32-18(30)27-8-6-13(7-9-27)31-17(29)16-11-28(26-25-16)12-4-5-15(21)14(10-12)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyJHHOIHKLPIGFEK-UHFFFAOYSA-N
XLogP4.50
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155525761
Tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155536150
Tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155565475
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155568284
methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241446
Methyl 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 146437876
ethyl 1-[[(4S,5S)-3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylate
CID 59485975
Ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 118286831
Methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142709644
Methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate
CID 142709645
[1-[4-Chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 16524504
methyl 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155528272) is tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is JHHOIHKLPIGFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O4/c1-19(2,3)32-18(30)27-8-6-13(7-9-27)31-17(29)16-11-28(26-25-16)12-4-5-15(21)14(10-12)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 474.87 g/mol, XLogP of 4.50, 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-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).