[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate

C17H18F3N3O3 — CID 14762831

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(C(F)(F)F)ccc31)C2
InChIInChI=1S/C17H18F3N3O3/c1-22-10-3-4-11(22)8-12(7-10)26-16(25)23-14-5-2-9(17(18,19)20)6-13(14)21-15(23)24/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,21,24)/t10-,11+,12?
InChIKeyKDOHMAAVWRYCES-FOSCPWQOSA-N
MW369.34 g/mol
LogP2.96
Rot. Bonds1

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate (PubChem CID 14762831) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate
PubChem CID14762831
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(C(F)(F)F)ccc31)C2
InChIInChI=1S/C17H18F3N3O3/c1-22-10-3-4-11(22)8-12(7-10)26-16(25)23-14-5-2-9(17(18,19)20)6-13(14)21-15(23)24/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,21,24)/t10-,11+,12?
InChIKeyKDOHMAAVWRYCES-FOSCPWQOSA-N
XLogP2.96
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate (CID 14762831) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate is CN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(C(F)(F)F)ccc31)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate?
The InChIKey is KDOHMAAVWRYCES-FOSCPWQOSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-22-10-3-4-11(22)8-12(7-10)26-16(25)23-14-5-2-9(17(18,19)20)6-13(14)21-15(23)24/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,21,24)/t10-,11+,12?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 14762831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).