N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide

C23H25F3N2O2 — CID 69472811

IUPACN-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(CN2CC3C(CNC(=O)c4cccc(OC(F)(F)F)c4)C3C2)c(C)c1
InChIInChI=1S/C23H25F3N2O2/c1-14-6-7-17(15(2)8-14)11-28-12-20-19(21(20)13-28)10-27-22(29)16-4-3-5-18(9-16)30-23(24,25)26/h3-9,19-21H,10-13H2,1-2H3,(H,27,29)
InChIKeyLFBJADRQPWOBMR-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.31
Rot. Bonds6

About N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 69472811) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID69472811
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(CN2CC3C(CNC(=O)c4cccc(OC(F)(F)F)c4)C3C2)c(C)c1
InChIInChI=1S/C23H25F3N2O2/c1-14-6-7-17(15(2)8-14)11-28-12-20-19(21(20)13-28)10-27-22(29)16-4-3-5-18(9-16)30-23(24,25)26/h3-9,19-21H,10-13H2,1-2H3,(H,27,29)
InChIKeyLFBJADRQPWOBMR-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 69472811) is N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is Cc1ccc(CN2CC3C(CNC(=O)c4cccc(OC(F)(F)F)c4)C3C2)c(C)c1.
What is the InChIKey of N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is LFBJADRQPWOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-14-6-7-17(15(2)8-14)11-28-12-20-19(21(20)13-28)10-27-22(29)16-4-3-5-18(9-16)30-23(24,25)26/h3-9,19-21H,10-13H2,1-2H3,(H,27,29).
What are the key properties of N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 418.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,4-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 69472811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).