tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

C26H32F4N6O3 — CID 162548380

About tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 162548380) has the molecular formula C26H32F4N6O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
• PubChem CID: 162548380
• Molecular Formula: C26H32F4N6O3
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.25
• IUPAC Name: tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
• SMILES: [H]/N=N/N(/C(=N/[H])C(F)(F)F)c1ccc(OCF)c(CN[C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)c1
• InChI: InChI=1S/C26H32F4N6O3/c1-25(2,3)39-24(37)35-13-7-10-20(22(35)17-8-5-4-6-9-17)33-15-18-14-19(11-12-21(18)38-16-27)36(34-32)23(31)26(28,29)30/h4-6,8-9,11-12,14,20,22,31-33H,7,10,13,15-16H2,1-3H3/b31-23+,34-32+/t20-,22-/m0/s1
• InChIKey: YLUWWKWUQFTOTQ-CZVGTLLVSA-N
• XLogP: 6.51
• TPSA: 114.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 162548380) is tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is [H]/N=N/N(/C(=N/[H])C(F)(F)F)c1ccc(OCF)c(CN[C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)c1.

What is the InChIKey of tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?

The InChIKey is YLUWWKWUQFTOTQ-CZVGTLLVSA-N. The full InChI is InChI=1S/C26H32F4N6O3/c1-25(2,3)39-24(37)35-13-7-10-20(22(35)17-8-5-4-6-9-17)33-15-18-14-19(11-12-21(18)38-16-27)36(34-32)23(31)26(28,29)30/h4-6,8-9,11-12,14,20,22,31-33H,7,10,13,15-16H2,1-3H3/b31-23+,34-32+/t20-,22-/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?

tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 552.57 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 162548380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).