[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H35F3N2O2 — CID 46087633

IUPAC[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCCCN(CC)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C28H35F3N2O2/c1-3-5-15-32(4-2)19-20-9-11-21(12-10-20)27(34)33-23-13-14-24(33)18-26(17-23)35-25-8-6-7-22(16-25)28(29,30)31/h6-12,16,23-24,26H,3-5,13-15,17-19H2,1-2H3
InChIKeyDLJRRYAGXSKQDQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.54
Rot. Bonds9

About [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46087633) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46087633
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCCCN(CC)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C28H35F3N2O2/c1-3-5-15-32(4-2)19-20-9-11-21(12-10-20)27(34)33-23-13-14-24(33)18-26(17-23)35-25-8-6-7-22(16-25)28(29,30)31/h6-12,16,23-24,26H,3-5,13-15,17-19H2,1-2H3
InChIKeyDLJRRYAGXSKQDQ-UHFFFAOYSA-N
XLogP6.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46087633) is [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is CCCCN(CC)Cc1ccc(C(=O)N2C3CCC2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is DLJRRYAGXSKQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-3-5-15-32(4-2)19-20-9-11-21(12-10-20)27(34)33-23-13-14-24(33)18-26(17-23)35-25-8-6-7-22(16-25)28(29,30)31/h6-12,16,23-24,26H,3-5,13-15,17-19H2,1-2H3.
What are the key properties of [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 488.59 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).