tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C26H27F6NO3 — CID 86602045

IUPACtert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H27F6NO3/c1-23(2,3)36-22(34)33-13-20-12-24(20,21(33)17-7-5-4-6-8-17)15-35-14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h4-11,20-21H,12-15H2,1-3H3
InChIKeyVOVSRNOHICMSDG-UHFFFAOYSA-N
MW515.49 g/mol
LogP7.24
Rot. Bonds5

About tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 86602045) has the molecular formula C26H27F6NO3 and a molecular weight of 515.49 g/mol. Its IUPAC name is tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID86602045
Molecular FormulaC26H27F6NO3
Molecular Weight515.49 g/mol
Exact Mass515.19
IUPAC Nametert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H27F6NO3/c1-23(2,3)36-22(34)33-13-20-12-24(20,21(33)17-7-5-4-6-8-17)15-35-14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h4-11,20-21H,12-15H2,1-3H3
InChIKeyVOVSRNOHICMSDG-UHFFFAOYSA-N
XLogP7.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 86602045) is tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VOVSRNOHICMSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO3/c1-23(2,3)36-22(34)33-13-20-12-24(20,21(33)17-7-5-4-6-8-17)15-35-14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h4-11,20-21H,12-15H2,1-3H3.
What are the key properties of tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 515.49 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 86602045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).