tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate

C25H24F3N3O4 — CID 91229132

IUPACtert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2N)cc1
InChIInChI=1S/C25H24F3N3O4/c1-24(2,3)35-23(33)30-17-10-12-19(13-11-17)34-21-14-9-16(15-20(21)29)22(32)31(25(26,27)28)18-7-5-4-6-8-18/h4-15H,29H2,1-3H3,(H,30,33)
InChIKeySHEIBLHFSIMZRB-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.57
Rot. Bonds5

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

tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate (PubChem CID 91229132) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate
PubChem CID91229132
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Nametert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2N)cc1
InChIInChI=1S/C25H24F3N3O4/c1-24(2,3)35-23(33)30-17-10-12-19(13-11-17)34-21-14-9-16(15-20(21)29)22(32)31(25(26,27)28)18-7-5-4-6-8-18/h4-15H,29H2,1-3H3,(H,30,33)
InChIKeySHEIBLHFSIMZRB-UHFFFAOYSA-N
XLogP6.57
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 90819672
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CID 67040083
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
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tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
CID 18283150
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
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benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
tert-butyl N-[4-[[4-[[4-(N-[4-(N-(4-tert-butylphenyl)anilino)phenyl]anilino)phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 129018163
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
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tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate (CID 91229132) is tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)N(c3ccccc3)C(F)(F)F)cc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate?
The InChIKey is SHEIBLHFSIMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-24(2,3)35-23(33)30-17-10-12-19(13-11-17)34-21-14-9-16(15-20(21)29)22(32)31(25(26,27)28)18-7-5-4-6-8-18/h4-15H,29H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate?
tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate has a molecular weight of 487.48 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate is sourced from PubChem (CID 91229132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).