tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

C19H22F3N7O2 — CID 66654416

IUPACtert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N7O2/c1-18(2,3)31-17(30)28-8-6-27(7-9-28)12-16-24-25-26-29(16)14-5-4-13(11-23)15(10-14)19(20,21)22/h4-5,10H,6-9,12H2,1-3H3
InChIKeyRXXNWOUVXCZIIW-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 66654416) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID66654416
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Nametert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F3N7O2/c1-18(2,3)31-17(30)28-8-6-27(7-9-28)12-16-24-25-26-29(16)14-5-4-13(11-23)15(10-14)19(20,21)22/h4-5,10H,6-9,12H2,1-3H3
InChIKeyRXXNWOUVXCZIIW-UHFFFAOYSA-N
XLogP2.61
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 66654416) is tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RXXNWOUVXCZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-18(2,3)31-17(30)28-8-6-27(7-9-28)12-16-24-25-26-29(16)14-5-4-13(11-23)15(10-14)19(20,21)22/h4-5,10H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66654416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).