(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane

C27H23F6NO — CID 86602049

IUPAC(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1cc(CO[C@]23CC2CN(Cc2ccccc2)[C@H]3c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO/c28-26(29,30)21-11-19(12-22(13-21)27(31,32)33)17-35-25-14-23(25)16-34(15-18-7-3-1-4-8-18)24(25)20-9-5-2-6-10-20/h1-13,23-24H,14-17H2/t23?,24-,25+/m0/s1
InChIKeyIWYSUWOGYZINNL-NCPLZGKYSA-N
MW491.48 g/mol
LogP7.26
Rot. Bonds6

About (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane

(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane (PubChem CID 86602049) has the molecular formula C27H23F6NO and a molecular weight of 491.48 g/mol. Its IUPAC name is (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane
PubChem CID86602049
Molecular FormulaC27H23F6NO
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1cc(CO[C@]23CC2CN(Cc2ccccc2)[C@H]3c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO/c28-26(29,30)21-11-19(12-22(13-21)27(31,32)33)17-35-25-14-23(25)16-34(15-18-7-3-1-4-8-18)24(25)20-9-5-2-6-10-20/h1-13,23-24H,14-17H2/t23?,24-,25+/m0/s1
InChIKeyIWYSUWOGYZINNL-NCPLZGKYSA-N
XLogP7.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane (CID 86602049) is (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane is FC(F)(F)c1cc(CO[C@]23CC2CN(Cc2ccccc2)[C@H]3c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is IWYSUWOGYZINNL-NCPLZGKYSA-N. The full InChI is InChI=1S/C27H23F6NO/c28-26(29,30)21-11-19(12-22(13-21)27(31,32)33)17-35-25-14-23(25)16-34(15-18-7-3-1-4-8-18)24(25)20-9-5-2-6-10-20/h1-13,23-24H,14-17H2/t23?,24-,25+/m0/s1.
What are the key properties of (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane?
(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 491.48 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 86602049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).