2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

C20H27F3N6O2 — CID 66655371

IUPAC2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C20H27F3N6O2/c1-14(2)12-31-18(30)28-9-8-27(13-19(28,3)4)11-17-24-25-26-29(17)16-7-5-6-15(10-16)20(21,22)23/h5-7,10,14H,8-9,11-13H2,1-4H3
InChIKeyOPDGGRNFADWUJR-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.37
Rot. Bonds5

About 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 66655371) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID66655371
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Name2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C20H27F3N6O2/c1-14(2)12-31-18(30)28-9-8-27(13-19(28,3)4)11-17-24-25-26-29(17)16-7-5-6-15(10-16)20(21,22)23/h5-7,10,14H,8-9,11-13H2,1-4H3
InChIKeyOPDGGRNFADWUJR-UHFFFAOYSA-N
XLogP3.37
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 66655371) is 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)CC1(C)C.
What is the InChIKey of 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OPDGGRNFADWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c1-14(2)12-31-18(30)28-9-8-27(13-19(28,3)4)11-17-24-25-26-29(17)16-7-5-6-15(10-16)20(21,22)23/h5-7,10,14H,8-9,11-13H2,1-4H3.
What are the key properties of 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66655371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).