tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate

C26H27F2NO2 — CID 130381474

IUPACtert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H27F2NO2/c1-26(2,3)31-25(30)29-14-4-5-18-15-21(19-6-10-23(27)11-7-19)17-22(16-18)20-8-12-24(28)13-9-20/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyMVKHISAOZYARKF-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate

tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate (PubChem CID 130381474) has the molecular formula C26H27F2NO2 and a molecular weight of 423.50 g/mol. Its IUPAC name is tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate
PubChem CID130381474
Molecular FormulaC26H27F2NO2
Molecular Weight423.50 g/mol
Exact Mass423.20
IUPAC Nametert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H27F2NO2/c1-26(2,3)31-25(30)29-14-4-5-18-15-21(19-6-10-23(27)11-7-19)17-22(16-18)20-8-12-24(28)13-9-20/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)
InChIKeyMVKHISAOZYARKF-UHFFFAOYSA-N
XLogP6.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate (CID 130381474) is tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate?
The InChIKey is MVKHISAOZYARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO2/c1-26(2,3)31-25(30)29-14-4-5-18-15-21(19-6-10-23(27)11-7-19)17-22(16-18)20-8-12-24(28)13-9-20/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate?
tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate has a molecular weight of 423.50 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)phenyl]propyl]carbamate is sourced from PubChem (CID 130381474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).