1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H29F3N4O2 — CID 25388766

About 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25388766) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 25388766
• Molecular Formula: C21H29F3N4O2
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.22
• IUPAC Name: 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C21H29F3N4O2/c1-3-9-27(2)13-16-14-28-10-8-15(16)11-18(28)12-25-20(29)26-17-4-6-19(7-5-17)30-21(22,23)24/h3-7,15-16,18H,1,8-14H2,2H3,(H2,25,26,29)/t15-,16-,18+/m0/s1
• InChIKey: NTLZADYHRXAGTG-XYJFISCASA-N
• XLogP: 3.53
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 25388766) is 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is NTLZADYHRXAGTG-XYJFISCASA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-3-9-27(2)13-16-14-28-10-8-15(16)11-18(28)12-25-20(29)26-17-4-6-19(7-5-17)30-21(22,23)24/h3-7,15-16,18H,1,8-14H2,2H3,(H2,25,26,29)/t15-,16-,18+/m0/s1.

What are the key properties of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 426.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25388766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).