3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C25H28F3N3O3 — CID 3220666

IUPAC3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O3/c1-34-20-9-4-6-16(12-20)24(33)29-17-13-18-7-5-8-19(14-17)31(18)15-23(32)30-22-11-3-2-10-21(22)25(26,27)28/h2-4,6,9-12,17-19H,5,7-8,13-15H2,1H3,(H,29,33)(H,30,32)
InChIKeyGXFAQSFFENFHCG-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.47
Rot. Bonds6

About 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 3220666) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID3220666
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O3/c1-34-20-9-4-6-16(12-20)24(33)29-17-13-18-7-5-8-19(14-17)31(18)15-23(32)30-22-11-3-2-10-21(22)25(26,27)28/h2-4,6,9-12,17-19H,5,7-8,13-15H2,1H3,(H,29,33)(H,30,32)
InChIKeyGXFAQSFFENFHCG-UHFFFAOYSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 3220666) is 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is GXFAQSFFENFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-34-20-9-4-6-16(12-20)24(33)29-17-13-18-7-5-8-19(14-17)31(18)15-23(32)30-22-11-3-2-10-21(22)25(26,27)28/h2-4,6,9-12,17-19H,5,7-8,13-15H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 475.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[9-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 3220666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).