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

C26H26F7N3O4 — CID 171837553

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

[2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837553) has the molecular formula C26H26F7N3O4 and a molecular weight of 577.50 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837553
• Molecular Formula: C26H26F7N3O4
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.18
• IUPAC Name: [2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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/CCOC2CC(C)(O)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C26H26F7N3O4/c1-24(38)11-19(12-24)39-8-7-35-14-15(13-34)20-9-16(25(28,29)30)10-21(26(31,32)33)22(20)40-23(37)36(2)18-5-3-17(27)4-6-18/h3-6,9-10,13-14,19,38H,7-8,11-12,34H2,1-2H3/b15-13+,35-14+
• InChIKey: HKRRXLINRDWKDQ-KFSFSNLJSA-N
• XLogP: 5.80
• TPSA: 97.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837553) is [2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]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/CCOC2CC(C)(O)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

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

The InChIKey is HKRRXLINRDWKDQ-KFSFSNLJSA-N. The full InChI is InChI=1S/C26H26F7N3O4/c1-24(38)11-19(12-24)39-8-7-35-14-15(13-34)20-9-16(25(28,29)30)10-21(26(31,32)33)22(20)40-23(37)36(2)18-5-3-17(27)4-6-18/h3-6,9-10,13-14,19,38H,7-8,11-12,34H2,1-2H3/b15-13+,35-14+.

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

[2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 577.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-1-amino-3-[2-(3-hydroxy-3-methylcyclobutyl)oxyethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).