tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate

C23H23FN4O4 — CID 90819672

IUPACtert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(F)c3ccccn3)cc2N)cc1
InChIInChI=1S/C23H23FN4O4/c1-23(2,3)32-22(30)27-16-8-10-17(11-9-16)31-19-12-7-15(14-18(19)25)21(29)28(24)20-6-4-5-13-26-20/h4-14H,25H2,1-3H3,(H,27,30)
InChIKeyKDFOPCRMMYRDTR-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate

tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate (PubChem CID 90819672) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate
PubChem CID90819672
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Nametert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(F)c3ccccn3)cc2N)cc1
InChIInChI=1S/C23H23FN4O4/c1-23(2,3)32-22(30)27-16-8-10-17(11-9-16)31-19-12-7-15(14-18(19)25)21(29)28(24)20-6-4-5-13-26-20/h4-14H,25H2,1-3H3,(H,27,30)
InChIKeyKDFOPCRMMYRDTR-UHFFFAOYSA-N
XLogP5.33
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate
CID 91229132
tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
CID 67040083
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
tert-butyl N-[4-(2-acetyl-3-pyridinyl)-3-phenoxyphenyl]carbamate
CID 177164498
tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate
CID 102519142
tert-butyl N-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]carbamate
CID 102416606
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
CID 58917187
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate (CID 90819672) is tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(F)c3ccccn3)cc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate?
The InChIKey is KDFOPCRMMYRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-23(2,3)32-22(30)27-16-8-10-17(11-9-16)31-19-12-7-15(14-18(19)25)21(29)28(24)20-6-4-5-13-26-20/h4-14H,25H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate?
tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate has a molecular weight of 438.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate is sourced from PubChem (CID 90819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).