[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide

C23H26F3N2O- — CID 159966552

IUPAC[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
SMILESCc1cc(C)cc(CN2CC3C(C[N-]Cc4cccc(OC(F)(F)F)c4)C3C2)c1
InChIInChI=1S/C23H26F3N2O/c1-15-6-16(2)8-18(7-15)12-28-13-21-20(22(21)14-28)11-27-10-17-4-3-5-19(9-17)29-23(24,25)26/h3-9,20-22H,10-14H2,1-2H3/q-1
InChIKeyODZVUAMOOOQILD-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.45
Rot. Bonds7

About [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide

[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide (PubChem CID 159966552) has the molecular formula C23H26F3N2O- and a molecular weight of 403.47 g/mol. Its IUPAC name is [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide.

Molecular Properties

Compound Name[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
PubChem CID159966552
Molecular FormulaC23H26F3N2O-
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
SMILESCc1cc(C)cc(CN2CC3C(C[N-]Cc4cccc(OC(F)(F)F)c4)C3C2)c1
InChIInChI=1S/C23H26F3N2O/c1-15-6-16(2)8-18(7-15)12-28-13-21-20(22(21)14-28)11-27-10-17-4-3-5-19(9-17)29-23(24,25)26/h3-9,20-22H,10-14H2,1-2H3/q-1
InChIKeyODZVUAMOOOQILD-UHFFFAOYSA-N
XLogP5.45
TPSA26.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
CID 154254660
[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid
CID 159145038
[3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
CID 154495139
[3-[2-(cyclopropylamino)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
CID 158192963
4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile
CID 173110381
1-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69469538
1-[3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470887
[3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid
CID 159830854
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?
The IUPAC name of [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide (CID 159966552) is [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide.
What is the SMILES notation for [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?
The canonical SMILES for [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide is Cc1cc(C)cc(CN2CC3C(C[N-]Cc4cccc(OC(F)(F)F)c4)C3C2)c1.
What is the InChIKey of [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?
The InChIKey is ODZVUAMOOOQILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N2O/c1-15-6-16(2)8-18(7-15)12-28-13-21-20(22(21)14-28)11-27-10-17-4-3-5-19(9-17)29-23(24,25)26/h3-9,20-22H,10-14H2,1-2H3/q-1.
What are the key properties of [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?
[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide has a molecular weight of 403.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide is sourced from PubChem (CID 159966552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).