tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

C18H23F3N6O2 — CID 55856315

IUPACtert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N6O2/c1-17(2,3)29-16(28)26-10-8-25(9-11-26)12-15-22-23-24-27(15)14-6-4-13(5-7-14)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyMDJBEAUFFKPOAO-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 55856315) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID55856315
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N6O2/c1-17(2,3)29-16(28)26-10-8-25(9-11-26)12-15-22-23-24-27(15)14-6-4-13(5-7-14)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyMDJBEAUFFKPOAO-UHFFFAOYSA-N
XLogP2.73
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.73
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]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 55856315) is tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MDJBEAUFFKPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-17(2,3)29-16(28)26-10-8-25(9-11-26)12-15-22-23-24-27(15)14-6-4-13(5-7-14)18(19,20)21/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.73, 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]tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 55856315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).