[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C27H25F7N4O3 — CID 175620767

IUPAC[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(C(=CN)/C=N/CCN2CC3CC(C3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C27H25F7N4O3/c1-37(20-4-2-19(28)3-5-20)25(40)41-23-21(10-18(26(29,30)31)11-22(23)27(32,33)34)17(12-35)13-36-6-7-38-14-15-8-16(9-15)24(38)39/h2-5,10-13,15-16H,6-9,14,35H2,1H3/b17-12?,36-13+
InChIKeyHYOWLDUXBNIDFV-OXPMKZIYSA-N
MW586.51 g/mol
LogP5.74
Rot. Bonds7

About [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 175620767) has the molecular formula C27H25F7N4O3 and a molecular weight of 586.51 g/mol. Its IUPAC name is [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID175620767
Molecular FormulaC27H25F7N4O3
Molecular Weight586.51 g/mol
Exact Mass586.18
IUPAC Name[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESCN(C(=O)Oc1c(C(=CN)/C=N/CCN2CC3CC(C3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C27H25F7N4O3/c1-37(20-4-2-19(28)3-5-20)25(40)41-23-21(10-18(26(29,30)31)11-22(23)27(32,33)34)17(12-35)13-36-6-7-38-14-15-8-16(9-15)24(38)39/h2-5,10-13,15-16H,6-9,14,35H2,1H3/b17-12?,36-13+
InChIKeyHYOWLDUXBNIDFV-OXPMKZIYSA-N
XLogP5.74
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 175620767) is [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=CN)/C=N/CCN2CC3CC(C3)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is HYOWLDUXBNIDFV-OXPMKZIYSA-N. The full InChI is InChI=1S/C27H25F7N4O3/c1-37(20-4-2-19(28)3-5-20)25(40)41-23-21(10-18(26(29,30)31)11-22(23)27(32,33)34)17(12-35)13-36-6-7-38-14-15-8-16(9-15)24(38)39/h2-5,10-13,15-16H,6-9,14,35H2,1H3/b17-12?,36-13+.
What are the key properties of [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 586.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-3-[2-(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)ethylimino]prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 175620767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).