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

C27H30F6N2O2 — CID 20722873

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722873) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722873
• Molecular Formula: C27H30F6N2O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: Cc1ccc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H30F6N2O2/c1-16-3-5-17(6-4-16)9-10-34-24(36)21-14-25(2)23(8-7-22(21)35-25)37-15-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-6,11-13,21-23,35H,7-10,14-15H2,1-2H3,(H,34,36)
• InChIKey: AWOHJVCPKGJJFK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	5.81
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-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722873) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-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-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1ccc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.

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

The InChIKey is AWOHJVCPKGJJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-16-3-5-17(6-4-16)9-10-34-24(36)21-14-25(2)23(8-7-22(21)35-25)37-15-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-6,11-13,21-23,35H,7-10,14-15H2,1-2H3,(H,34,36).

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.81, 7 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-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).