[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate

C26H21F6NO3 — CID 59458885

IUPAC[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate
SMILESCC(=O)OCC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO3/c1-17(34)36-16-23(35)33-24(15-18-7-3-2-4-8-18,19-9-5-11-21(13-19)25(27,28)29)20-10-6-12-22(14-20)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,35)
InChIKeyCTHLOUNRZGUELE-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.89
Rot. Bonds7

About [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate

[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate (PubChem CID 59458885) has the molecular formula C26H21F6NO3 and a molecular weight of 509.45 g/mol. Its IUPAC name is [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate
PubChem CID59458885
Molecular FormulaC26H21F6NO3
Molecular Weight509.45 g/mol
Exact Mass509.14
IUPAC Name[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate
SMILESCC(=O)OCC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO3/c1-17(34)36-16-23(35)33-24(15-18-7-3-2-4-8-18,19-9-5-11-21(13-19)25(27,28)29)20-10-6-12-22(14-20)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,35)
InChIKeyCTHLOUNRZGUELE-UHFFFAOYSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate?
The IUPAC name of [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate (CID 59458885) is [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate is CC(=O)OCC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate?
The InChIKey is CTHLOUNRZGUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NO3/c1-17(34)36-16-23(35)33-24(15-18-7-3-2-4-8-18,19-9-5-11-21(13-19)25(27,28)29)20-10-6-12-22(14-20)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,35).
What are the key properties of [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate?
[2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate has a molecular weight of 509.45 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl] acetate is sourced from PubChem (CID 59458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).