2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

C28H32F6N2O2 — CID 20722869

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722869) has the molecular formula C28H32F6N2O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722869
• Molecular Formula: C28H32F6N2O2
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C28H32F6N2O2/c1-15-7-16(2)22(17(3)8-15)13-35-25(37)21-12-26(4)24(6-5-23(21)36-26)38-14-18-9-19(27(29,30)31)11-20(10-18)28(32,33)34/h7-11,21,23-24,36H,5-6,12-14H2,1-4H3,(H,35,37)
• InChIKey: NQKHFQNCHROWBM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722869) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cc(C)c(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is NQKHFQNCHROWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O2/c1-15-7-16(2)22(17(3)8-15)13-35-25(37)21-12-26(4)24(6-5-23(21)36-26)38-14-18-9-19(27(29,30)31)11-20(10-18)28(32,33)34/h7-11,21,23-24,36H,5-6,12-14H2,1-4H3,(H,35,37).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2,4,6-trimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).