3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane

C29H33F6NO — CID 19098236

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2
InChIKeyXHNPKKNIQBKPHA-UHFFFAOYSA-N
MW525.58 g/mol
LogP8.07
Rot. Bonds6

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19098236) has the molecular formula C29H33F6NO and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID19098236
Molecular FormulaC29H33F6NO
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2
InChIKeyXHNPKKNIQBKPHA-UHFFFAOYSA-N
XLogP8.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane (CID 19098236) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)C2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is XHNPKKNIQBKPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO/c30-28(31,32)23-15-19(16-24(17-23)29(33,34)35)18-37-27-22-11-13-36(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,15-17,21-22,25-27H,2,5-6,9-14,18H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 525.58 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19098236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).