tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

C29H30F3N3O3S — CID 89307286

About tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 89307286) has the molecular formula C29H30F3N3O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
• PubChem CID: 89307286
• Molecular Formula: C29H30F3N3O3S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
• SMILES: C=C(O/N=C(\N)c1ccc(CN2CC(C(=O)OC(C)(C)C)C2)cc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1
• InChI: InChI=1S/C29H30F3N3O3S/c1-18(24-14-23(20-8-6-5-7-9-20)25(39-24)29(30,31)32)38-34-26(33)21-12-10-19(11-13-21)15-35-16-22(17-35)27(36)37-28(2,3)4/h5-14,22H,1,15-17H2,2-4H3,(H2,33,34)
• InChIKey: SFRDSYJMEIJYNL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (CID 89307286) is tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is C=C(O/N=C(\N)c1ccc(CN2CC(C(=O)OC(C)(C)C)C2)cc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1.

What is the InChIKey of tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?

The InChIKey is SFRDSYJMEIJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3S/c1-18(24-14-23(20-8-6-5-7-9-20)25(39-24)29(30,31)32)38-34-26(33)21-12-10-19(11-13-21)15-35-16-22(17-35)27(36)37-28(2,3)4/h5-14,22H,1,15-17H2,2-4H3,(H2,33,34).

What are the key properties of tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?

tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 557.64 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 89307286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).