1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine

C26H30F6N2 — CID 163118506

IUPAC1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2/c1-2-20-16-34-12-11-21(20)13-24(34)17-33(14-18-3-7-22(8-4-18)25(27,28)29)15-19-5-9-23(10-6-19)26(30,31)32/h3-10,20-21,24H,2,11-17H2,1H3/t20-,21+,24-/m1/s1
InChIKeyAROHQCFLDXSFSJ-ZFGGDYGUSA-N
MW484.53 g/mol
LogP6.85
Rot. Bonds7

About 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine

1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 163118506) has the molecular formula C26H30F6N2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID163118506
Molecular FormulaC26H30F6N2
Molecular Weight484.53 g/mol
Exact Mass484.23
IUPAC Name1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2/c1-2-20-16-34-12-11-21(20)13-24(34)17-33(14-18-3-7-22(8-4-18)25(27,28)29)15-19-5-9-23(10-6-19)26(30,31)32/h3-10,20-21,24H,2,11-17H2,1H3/t20-,21+,24-/m1/s1
InChIKeyAROHQCFLDXSFSJ-ZFGGDYGUSA-N
XLogP6.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine (CID 163118506) is 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine is CC[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is AROHQCFLDXSFSJ-ZFGGDYGUSA-N. The full InChI is InChI=1S/C26H30F6N2/c1-2-20-16-34-12-11-21(20)13-24(34)17-33(14-18-3-7-22(8-4-18)25(27,28)29)15-19-5-9-23(10-6-19)26(30,31)32/h3-10,20-21,24H,2,11-17H2,1H3/t20-,21+,24-/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine?
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 484.53 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 163118506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).