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

C27H30F6N2O2 — CID 20722872

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H30F6N2O2/c1-16-4-3-5-17(10-16)8-9-34-24(36)21-14-25(2)23(7-6-22(21)35-25)37-15-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-5,10-13,21-23,35H,6-9,14-15H2,1-2H3,(H,34,36)
InChIKeyFFHUQBGRITVKRT-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.81
Rot. Bonds7

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722872) 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-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722872
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cccc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H30F6N2O2/c1-16-4-3-5-17(10-16)8-9-34-24(36)21-14-25(2)23(7-6-22(21)35-25)37-15-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-5,10-13,21-23,35H,6-9,14-15H2,1-2H3,(H,34,36)
InChIKeyFFHUQBGRITVKRT-UHFFFAOYSA-N
XLogP5.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-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-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722872) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-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-(3-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-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cccc(CCNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is FFHUQBGRITVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-16-4-3-5-17(10-16)8-9-34-24(36)21-14-25(2)23(7-6-22(21)35-25)37-15-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-5,10-13,21-23,35H,6-9,14-15H2,1-2H3,(H,34,36).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(3-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-(3-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).