tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate

C25H23F9N2O3 — CID 58248008

About tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 58248008) has the molecular formula C25H23F9N2O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 58248008
• Molecular Formula: C25H23F9N2O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.16
• IUPAC Name: tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H23F9N2O3/c1-22(2,3)39-21(38)35-13-16-9-7-14(11-18(16)24(29,30)31)8-10-19(37)36-20(25(32,33)34)15-5-4-6-17(12-15)23(26,27)28/h4-12,20H,13H2,1-3H3,(H,35,38)(H,36,37)/b10-8+
• InChIKey: NCFCKFYZIZPRHS-CSKARUKUSA-N
• XLogP: 7.18
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 58248008) is tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is NCFCKFYZIZPRHS-CSKARUKUSA-N. The full InChI is InChI=1S/C25H23F9N2O3/c1-22(2,3)39-21(38)35-13-16-9-7-14(11-18(16)24(29,30)31)8-10-19(37)36-20(25(32,33)34)15-5-4-6-17(12-15)23(26,27)28/h4-12,20H,13H2,1-3H3,(H,35,38)(H,36,37)/b10-8+.

What are the key properties of tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate?

tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 570.45 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58248008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).