tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate

C27H30ClF3N4O3 — CID 59631836

About tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 59631836) has the molecular formula C27H30ClF3N4O3 and a molecular weight of 551.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 59631836
• Molecular Formula: C27H30ClF3N4O3
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.20
• IUPAC Name: tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1
• InChI: InChI=1S/C27H30ClF3N4O3/c1-26(2,3)38-25(37)35-14-6-13-34(15-16-35)24(36)19-11-9-18(10-12-19)22(17-23(32)27(29,30)31)33-21-8-5-4-7-20(21)28/h4-5,7-12,17H,6,13-16,32H2,1-3H3/b23-17-,33-22+
• InChIKey: UYEPMHUTKPCHGU-CSNIJFBHSA-N
• XLogP: 5.95
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate (CID 59631836) is tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is UYEPMHUTKPCHGU-CSNIJFBHSA-N. The full InChI is InChI=1S/C27H30ClF3N4O3/c1-26(2,3)38-25(37)35-14-6-13-34(15-16-35)24(36)19-11-9-18(10-12-19)22(17-23(32)27(29,30)31)33-21-8-5-4-7-20(21)28/h4-5,7-12,17H,6,13-16,32H2,1-3H3/b23-17-,33-22+.

What are the key properties of tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 551.01 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).