tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate

C22H25F3N2O4 — CID 167936482

IUPACtert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate
SMILESCC(NC(=O)c1cccc(F)c1CNC(=O)OC(C)(C)C)c1ccccc1OC(F)F
InChIInChI=1S/C22H25F3N2O4/c1-13(14-8-5-6-11-18(14)30-20(24)25)27-19(28)15-9-7-10-17(23)16(15)12-26-21(29)31-22(2,3)4/h5-11,13,20H,12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyGBSLCHUAWOYJMF-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate

tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate (PubChem CID 167936482) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate
PubChem CID167936482
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate
SMILESCC(NC(=O)c1cccc(F)c1CNC(=O)OC(C)(C)C)c1ccccc1OC(F)F
InChIInChI=1S/C22H25F3N2O4/c1-13(14-8-5-6-11-18(14)30-20(24)25)27-19(28)15-9-7-10-17(23)16(15)12-26-21(29)31-22(2,3)4/h5-11,13,20H,12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyGBSLCHUAWOYJMF-UHFFFAOYSA-N
XLogP4.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate
CID 167920818
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
2-(difluoromethoxy)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
CID 46587974
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111509604
4-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 80543450
tert-butyl N-[2-[2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167780378
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
tert-butyl N-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 103387484
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpropanamide;hydrochloride
CID 119285570
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 79797474
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-ethylbutanamide
CID 79813978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate (CID 167936482) is tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate is CC(NC(=O)c1cccc(F)c1CNC(=O)OC(C)(C)C)c1ccccc1OC(F)F.
What is the InChIKey of tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate?
The InChIKey is GBSLCHUAWOYJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-13(14-8-5-6-11-18(14)30-20(24)25)27-19(28)15-9-7-10-17(23)16(15)12-26-21(29)31-22(2,3)4/h5-11,13,20H,12H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate?
tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate has a molecular weight of 438.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 167936482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).