tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate

C18H20F3N7O2 — CID 59320644

IUPACtert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1
InChIInChI=1S/C18H20F3N7O2/c1-17(2,3)30-16(29)27-8-6-26(7-9-27)14-15-23-24-25-28(15)13-10-11(18(19,20)21)4-5-12(13)22-14/h4-5,10H,6-9H2,1-3H3
InChIKeyLKIFQSUHERMKHU-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate (PubChem CID 59320644) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate
PubChem CID59320644
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Nametert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1
InChIInChI=1S/C18H20F3N7O2/c1-17(2,3)30-16(29)27-8-6-26(7-9-27)14-15-23-24-25-28(15)13-10-11(18(19,20)21)4-5-12(13)22-14/h4-5,10H,6-9H2,1-3H3
InChIKeyLKIFQSUHERMKHU-UHFFFAOYSA-N
XLogP2.75
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-piperidin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 58055693
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 69169231
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 84558132
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate (CID 59320644) is tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1.
What is the InChIKey of tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate?
The InChIKey is LKIFQSUHERMKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-17(2,3)30-16(29)27-8-6-26(7-9-27)14-15-23-24-25-28(15)13-10-11(18(19,20)21)4-5-12(13)22-14/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).