1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

C19H19F3N2O2 — CID 10021664

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN2CCC1CC2
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)14-3-1-2-13(12-14)16-4-5-17(26-16)18(25)24-11-10-23-8-6-15(24)7-9-23/h1-5,12,15H,6-11H2
InChIKeyVSOWCIMCDKXVRC-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.89
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 10021664) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID10021664
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN2CCC1CC2
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)14-3-1-2-13(12-14)16-4-5-17(26-16)18(25)24-11-10-23-8-6-15(24)7-9-23/h1-5,12,15H,6-11H2
InChIKeyVSOWCIMCDKXVRC-UHFFFAOYSA-N
XLogP3.89
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 10021664) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN2CCC1CC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is VSOWCIMCDKXVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)14-3-1-2-13(12-14)16-4-5-17(26-16)18(25)24-11-10-23-8-6-15(24)7-9-23/h1-5,12,15H,6-11H2.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 10021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).