[2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C25H24F7N3O3 — CID 171837622

About [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837622) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837622
• Molecular Formula: C25H24F7N3O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.17
• IUPAC Name: [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(C(=C/N)/C=N/CCOC2CCC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C25H24F7N3O3/c1-35(18-7-5-17(26)6-8-18)23(36)38-22-20(11-16(24(27,28)29)12-21(22)25(30,31)32)15(13-33)14-34-9-10-37-19-3-2-4-19/h5-8,11-14,19H,2-4,9-10,33H2,1H3/b15-13+,34-14+
• InChIKey: KAZBPNMLTVBSCE-BHARAOOCSA-N
• XLogP: 6.44
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837622) is [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=C/N)/C=N/CCOC2CCC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is KAZBPNMLTVBSCE-BHARAOOCSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-35(18-7-5-17(26)6-8-18)23(36)38-22-20(11-16(24(27,28)29)12-21(22)25(30,31)32)15(13-33)14-34-9-10-37-19-3-2-4-19/h5-8,11-14,19H,2-4,9-10,33H2,1H3/b15-13+,34-14+.

What are the key properties of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 547.47 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).