3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C25H25F4N3O2S — CID 155574261

About 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 155574261) has the molecular formula C25H25F4N3O2S and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• PubChem CID: 155574261
• Molecular Formula: C25H25F4N3O2S
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.16
• IUPAC Name: 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• SMILES: COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc1F
• InChI: InChI=1S/C25H25F4N3O2S/c1-34-20-9-8-14(10-19(20)26)24(33)30-15-11-16-4-2-5-17(12-15)32(16)13-22-31-23-18(25(27,28)29)6-3-7-21(23)35-22/h3,6-10,15-17H,2,4-5,11-13H2,1H3,(H,30,33)
• InChIKey: RNGSBLXSTPJXAT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The IUPAC name of 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 155574261) is 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

What is the SMILES notation for 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The canonical SMILES for 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc1F.

What is the InChIKey of 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The InChIKey is RNGSBLXSTPJXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2S/c1-34-20-9-8-14(10-19(20)26)24(33)30-15-11-16-4-2-5-17(12-15)32(16)13-22-31-23-18(25(27,28)29)6-3-7-21(23)35-22/h3,6-10,15-17H,2,4-5,11-13H2,1H3,(H,30,33).

What are the key properties of 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 507.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methoxy-N-[9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 155574261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).