tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C26H26F6N2O3 — CID 123488274

About tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 123488274) has the molecular formula C26H26F6N2O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 123488274
• Molecular Formula: C26H26F6N2O3
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.18
• IUPAC Name: tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCc2cc(C=CC(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C26H26F6N2O3/c1-24(2,3)37-23(36)33-20-11-9-16-13-15(7-10-19(16)20)8-12-21(35)34-22(26(30,31)32)17-5-4-6-18(14-17)25(27,28)29/h4-8,10,12-14,20,22H,9,11H2,1-3H3,(H,33,36)(H,34,35)
• InChIKey: RTYVIAZENGRSGH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	6.65
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-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 123488274) is tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2cc(C=CC(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.

What is the InChIKey of tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is RTYVIAZENGRSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2O3/c1-24(2,3)37-23(36)33-20-11-9-16-13-15(7-10-19(16)20)8-12-21(35)34-22(26(30,31)32)17-5-4-6-18(14-17)25(27,28)29/h4-8,10,12-14,20,22H,9,11H2,1-3H3,(H,33,36)(H,34,35).

What are the key properties of tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 528.49 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 123488274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).