[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid

C20H20F6N2O4 — CID 118436473

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1cn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F3N2O2.C2HF3O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11;3-2(4,5)1(6)7/h1-4,9,11-13,22H,5-8,10H2;(H,6,7)/t11-,12+,13?;
InChIKeyYWJJOIXBHPQJSM-KOQCZNHOSA-N
MW466.38 g/mol
LogP4.28
Rot. Bonds3

About [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 118436473) has the molecular formula C20H20F6N2O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID118436473
Molecular FormulaC20H20F6N2O4
Molecular Weight466.38 g/mol
Exact Mass466.13
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1cn(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F3N2O2.C2HF3O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11;3-2(4,5)1(6)7/h1-4,9,11-13,22H,5-8,10H2;(H,6,7)/t11-,12+,13?;
InChIKeyYWJJOIXBHPQJSM-KOQCZNHOSA-N
XLogP4.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 118436473) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1cn(CC(F)(F)F)c2ccccc12.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YWJJOIXBHPQJSM-KOQCZNHOSA-N. The full InChI is InChI=1S/C18H19F3N2O2.C2HF3O2/c19-18(20,21)10-23-9-15(14-3-1-2-4-16(14)23)17(24)25-13-7-11-5-6-12(8-13)22-11;3-2(4,5)1(6)7/h1-4,9,11-13,22H,5-8,10H2;(H,6,7)/t11-,12+,13?;.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 466.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118436473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).