tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

C17H23F4N3O3 — CID 166470391

IUPACtert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCNc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H23F4N3O3/c1-9(14(25)23-8-17(19,20)21)10-6-11(18)13(7-12(10)22-5)24-15(26)27-16(2,3)4/h6-7,9,22H,8H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyJJUDQFDGBXQZIU-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate

tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (PubChem CID 166470391) has the molecular formula C17H23F4N3O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
PubChem CID166470391
Molecular FormulaC17H23F4N3O3
Molecular Weight393.38 g/mol
Exact Mass393.17
IUPAC Nametert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate
SMILESCNc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H23F4N3O3/c1-9(14(25)23-8-17(19,20)21)10-6-11(18)13(7-12(10)22-5)24-15(26)27-16(2,3)4/h6-7,9,22H,8H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyJJUDQFDGBXQZIU-UHFFFAOYSA-N
XLogP4.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate (CID 166470391) is tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is CNc1cc(NC(=O)OC(C)(C)C)c(F)cc1C(C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
The InChIKey is JJUDQFDGBXQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4N3O3/c1-9(14(25)23-8-17(19,20)21)10-6-11(18)13(7-12(10)22-5)24-15(26)27-16(2,3)4/h6-7,9,22H,8H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate has a molecular weight of 393.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(methylamino)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 166470391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).