tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

C20H22ClF3N4O4 — CID 155536150

IUPACtert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-19(2,3)32-18(30)27-8-6-13(7-9-27)31-17(29)15-11-28(26-25-15)16-5-4-12(10-14(16)21)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyCCKZNKRPYJXRFY-UHFFFAOYSA-N
MW474.87 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155536150) has the molecular formula C20H22ClF3N4O4 and a molecular weight of 474.87 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155536150
Molecular FormulaC20H22ClF3N4O4
Molecular Weight474.87 g/mol
Exact Mass474.13
IUPAC Nametert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-19(2,3)32-18(30)27-8-6-13(7-9-27)31-17(29)15-11-28(26-25-15)16-5-4-12(10-14(16)21)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyCCKZNKRPYJXRFY-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-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155517636
Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155528272
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
ethyl 1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4-carboxylate
CID 122241542
Ethyl 1-(4-chloro-3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 118286831
Methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 141281309
methyl 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241445
methyl 1-[4-chloro-2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241447
ethyl 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241484
ethyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241485
ethyl 1-[4-chloro-2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155536150) is tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is CCKZNKRPYJXRFY-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)15-11-28(26-25-15)16-5-4-12(10-14(16)21)20(22,23)24/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[2-chloro-4-(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-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155536150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).