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

C25H26F6N2O3 — CID 88946015

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

tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate (PubChem CID 88946015) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
• PubChem CID: 88946015
• Molecular Formula: C25H26F6N2O3
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
• SMILES: Cc1cc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26F6N2O3/c1-15-12-16(8-10-18(15)14-32-22(35)36-23(2,3)4)9-11-20(34)33-21(25(29,30)31)17-6-5-7-19(13-17)24(26,27)28/h5-13,21H,14H2,1-4H3,(H,32,35)(H,33,34)/b11-9+
• InChIKey: ZDSGFBYJUJZAAF-PKNBQFBNSA-N
• XLogP: 6.47
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	6.47
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-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate (CID 88946015) is tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate is Cc1cc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1CNC(=O)OC(C)(C)C.

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

The InChIKey is ZDSGFBYJUJZAAF-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-15-12-16(8-10-18(15)14-32-22(35)36-23(2,3)4)9-11-20(34)33-21(25(29,30)31)17-6-5-7-19(13-17)24(26,27)28/h5-13,21H,14H2,1-4H3,(H,32,35)(H,33,34)/b11-9+.

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

tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate has a molecular weight of 516.48 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate is sourced from PubChem (CID 88946015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).