1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate

C18H20F3N3O2S — CID 70827537

IUPAC1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCn1nc(-c2ccc(C(=O)OCC3CN4CCC3CC4)s2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O2S/c1-23-16(18(19,20)21)8-13(22-23)14-2-3-15(27-14)17(25)26-10-12-9-24-6-4-11(12)5-7-24/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyJHLXPEKANGJYQH-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.67
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate

1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 70827537) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID70827537
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCn1nc(-c2ccc(C(=O)OCC3CN4CCC3CC4)s2)cc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O2S/c1-23-16(18(19,20)21)8-13(22-23)14-2-3-15(27-14)17(25)26-10-12-9-24-6-4-11(12)5-7-24/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyJHLXPEKANGJYQH-UHFFFAOYSA-N
XLogP3.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (CID 70827537) is 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is Cn1nc(-c2ccc(C(=O)OCC3CN4CCC3CC4)s2)cc1C(F)(F)F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is JHLXPEKANGJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-23-16(18(19,20)21)8-13(22-23)14-2-3-15(27-14)17(25)26-10-12-9-24-6-4-11(12)5-7-24/h2-3,8,11-12H,4-7,9-10H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylmethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70827537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).