[2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C28H28F7IN4O3 — CID 171837572

About [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837572) has the molecular formula C28H28F7IN4O3 and a molecular weight of 728.45 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837572
• Molecular Formula: C28H28F7IN4O3
• Molecular Weight: 728.45 g/mol
• Exact Mass: 728.11
• IUPAC Name: [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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/CCN2CC3(CC(COI)C3)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C28H28F7IN4O3/c1-39(21-4-2-20(29)3-5-21)25(41)43-24-22(8-19(27(30,31)32)9-23(24)28(33,34)35)18(12-37)13-38-6-7-40-15-26(16-40)10-17(11-26)14-42-36/h2-5,8-9,12-13,17H,6-7,10-11,14-16,37H2,1H3/b18-12+,38-13+
• InChIKey: KQJLSUQHQWQOSF-SBMBMNOJSA-N
• XLogP: 6.95
• TPSA: 80.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.45
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837572) is [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]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/CCN2CC3(CC(COI)C3)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is KQJLSUQHQWQOSF-SBMBMNOJSA-N. The full InChI is InChI=1S/C28H28F7IN4O3/c1-39(21-4-2-20(29)3-5-21)25(41)43-24-22(8-19(27(30,31)32)9-23(24)28(33,34)35)18(12-37)13-38-6-7-40-15-26(16-40)10-17(11-26)14-42-36/h2-5,8-9,12-13,17H,6-7,10-11,14-16,37H2,1H3/b18-12+,38-13+.

What are the key properties of [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 728.45 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-1-amino-3-[2-[6-(iodooxymethyl)-2-azaspiro[3.3]heptan-2-yl]ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).