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

C26H26F6N2O3 — CID 173052559

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

tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 173052559) has the molecular formula C26H26F6N2O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• PubChem CID: 173052559
• Molecular Formula: C26H26F6N2O3
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.18
• IUPAC Name: tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1CCc2cc(C=CC(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C26H26F6N2O3/c1-24(2,3)34(23(36)37)20-11-9-16-13-15(7-10-19(16)20)8-12-21(35)33-22(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,33,35)(H,36,37)
• InChIKey: LDLRWMWCYGHIGL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 173052559) is tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

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

The canonical SMILES for tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCc2cc(C=CC(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)ccc21.

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

The InChIKey is LDLRWMWCYGHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2O3/c1-24(2,3)34(23(36)37)20-11-9-16-13-15(7-10-19(16)20)8-12-21(35)33-22(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,33,35)(H,36,37).

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

tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 528.49 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 173052559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).