(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate

C18H20F3N3O2 — CID 118436748

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1nn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C18H20F3N3O2/c1-23-11-6-7-12(23)9-13(8-11)26-17(25)16-14-4-2-3-5-15(14)24(22-16)10-18(19,20)21/h2-5,11-13H,6-10H2,1H3
InChIKeyYASWGXGKJBTAJN-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.38
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate (PubChem CID 118436748) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate
PubChem CID118436748
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1nn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C18H20F3N3O2/c1-23-11-6-7-12(23)9-13(8-11)26-17(25)16-14-4-2-3-5-15(14)24(22-16)10-18(19,20)21/h2-5,11-13H,6-10H2,1H3
InChIKeyYASWGXGKJBTAJN-UHFFFAOYSA-N
XLogP3.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate (CID 118436748) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1nn(CC(F)(F)F)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate?
The InChIKey is YASWGXGKJBTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-23-11-6-7-12(23)9-13(8-11)26-17(25)16-14-4-2-3-5-15(14)24(22-16)10-18(19,20)21/h2-5,11-13H,6-10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indazole-3-carboxylate is sourced from PubChem (CID 118436748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).