1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C24H28F3N3O2 — CID 98110338

About 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 98110338) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 98110338
• Molecular Formula: C24H28F3N3O2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.21
• IUPAC Name: 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2
• InChI: InChI=1S/C24H28F3N3O2/c1-32-22-12-5-2-7-16(22)15-30-18-8-6-9-19(30)14-17(13-18)28-23(31)29-21-11-4-3-10-20(21)24(25,26)27/h2-5,7,10-12,17-19H,6,8-9,13-15H2,1H3,(H2,28,29,31)/t18-,19-/m0/s1
• InChIKey: IEPHGEUEKDHBEY-OALUTQOASA-N
• XLogP: 5.42
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 98110338) is 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1C(F)(F)F)C2.

What is the InChIKey of 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is IEPHGEUEKDHBEY-OALUTQOASA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-32-22-12-5-2-7-16(22)15-30-18-8-6-9-19(30)14-17(13-18)28-23(31)29-21-11-4-3-10-20(21)24(25,26)27/h2-5,7,10-12,17-19H,6,8-9,13-15H2,1H3,(H2,28,29,31)/t18-,19-/m0/s1.

What are the key properties of 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 447.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98110338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).