tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate

C22H28ClF4N3O7 — CID 175510815

About tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate (PubChem CID 175510815) has the molecular formula C22H28ClF4N3O7 and a molecular weight of 557.93 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
• PubChem CID: 175510815
• Molecular Formula: C22H28ClF4N3O7
• Molecular Weight: 557.93 g/mol
• Exact Mass: 557.16
• IUPAC Name: tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Cl)c(F)c2)CC[C@H]1C(=O)NOCCOC(F)(F)F
• InChI: InChI=1S/C22H28ClF4N3O7/c1-21(2,3)37-20(33)30-11-13(28-18(31)12-34-14-5-6-15(23)16(24)10-14)4-7-17(30)19(32)29-36-9-8-35-22(25,26)27/h5-6,10,13,17H,4,7-9,11-12H2,1-3H3,(H,28,31)(H,29,32)/t13?,17-/m0/s1
• InChIKey: TWOJCCPHWZCMBZ-RUINGEJQSA-N
• XLogP: 3.33
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.93
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate (CID 175510815) is tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(Cl)c(F)c2)CC[C@H]1C(=O)NOCCOC(F)(F)F.

What is the InChIKey of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate?

The InChIKey is TWOJCCPHWZCMBZ-RUINGEJQSA-N. The full InChI is InChI=1S/C22H28ClF4N3O7/c1-21(2,3)37-20(33)30-11-13(28-18(31)12-34-14-5-6-15(23)16(24)10-14)4-7-17(30)19(32)29-36-9-8-35-22(25,26)27/h5-6,10,13,17H,4,7-9,11-12H2,1-3H3,(H,28,31)(H,29,32)/t13?,17-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate?

tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate has a molecular weight of 557.93 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).