benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone

C19H19F3N6O4 — CID 66980184

IUPACbenzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(F)(F)F.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C12H13F3N2O3.C7H6N4O/c13-12(14,15)8-17-10(18)6-16-11(19)20-7-9-4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-5H,6-8H2,(H,16,19)(H,17,18);1-6H
InChIKeyJSIGFKHOYQBTHG-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.19
Rot. Bonds5

About benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone

benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone (PubChem CID 66980184) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone
PubChem CID66980184
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Namebenzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(F)(F)F.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C12H13F3N2O3.C7H6N4O/c13-12(14,15)8-17-10(18)6-16-11(19)20-7-9-4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-5H,6-8H2,(H,16,19)(H,17,18);1-6H
InChIKeyJSIGFKHOYQBTHG-UHFFFAOYSA-N
XLogP2.19
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone?
The IUPAC name of benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone (CID 66980184) is benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone.
What is the SMILES notation for benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone?
The canonical SMILES for benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone is O=C(CNC(=O)OCc1ccccc1)NCC(F)(F)F.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone?
The InChIKey is JSIGFKHOYQBTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3.C7H6N4O/c13-12(14,15)8-17-10(18)6-16-11(19)20-7-9-4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-5H,6-8H2,(H,16,19)(H,17,18);1-6H.
What are the key properties of benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone?
benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone has a molecular weight of 452.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone is sourced from PubChem (CID 66980184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).