tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C18H23F6N3O2 — CID 169105290

IUPACtert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cn(CC(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)5-11(6-16)4-12-7-27(10-17(19,20)21)25-13(12)18(22,23)24/h7,11H,4-6,8-10H2,1-3H3
InChIKeyLVXJGGTZAKVXKV-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169105290) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169105290
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cn(CC(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)5-11(6-16)4-12-7-27(10-17(19,20)21)25-13(12)18(22,23)24/h7,11H,4-6,8-10H2,1-3H3
InChIKeyLVXJGGTZAKVXKV-UHFFFAOYSA-N
XLogP4.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169105290) is tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cc3cn(CC(F)(F)F)nc3C(F)(F)F)C2)C1.
What is the InChIKey of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is LVXJGGTZAKVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)5-11(6-16)4-12-7-27(10-17(19,20)21)25-13(12)18(22,23)24/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 427.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169105290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).