1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C23H25F4N3O — CID 3217270

About 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3217270) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 3217270
• Molecular Formula: C23H25F4N3O
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.19
• IUPAC Name: 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccccc1C(F)(F)F)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
• InChI: InChI=1S/C23H25F4N3O/c24-16-10-8-15(9-11-16)14-30-18-4-3-5-19(30)13-17(12-18)28-22(31)29-21-7-2-1-6-20(21)23(25,26)27/h1-2,6-11,17-19H,3-5,12-14H2,(H2,28,29,31)
• InChIKey: INPCWVIZDHNUGY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3217270) is 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1.

What is the InChIKey of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is INPCWVIZDHNUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O/c24-16-10-8-15(9-11-16)14-30-18-4-3-5-19(30)13-17(12-18)28-22(31)29-21-7-2-1-6-20(21)23(25,26)27/h1-2,6-11,17-19H,3-5,12-14H2,(H2,28,29,31).

What are the key properties of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 435.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3217270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).